<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078843</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.5293"
                        y3="-1.8081"
                        z3="0.8328"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0485"
                        y3="-2.9816"
                        z3="0.5304"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.3366"
                        y3="1.6527"
                        z3="0.4491"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.3066"
                        y3="2.9893"
                        z3="2.0048"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.0190"
                        y3="-0.7627"
                        z3="-0.2294"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.7688"
                        y3="1.8504"
                        z3="-0.9880"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.6205"
                        y3="3.4440"
                        z3="-0.3749"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.3122"
                        y3="2.5033"
                        z3="-0.0256"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.3378"
                        y3="-0.3627"
                        z3="-0.1532"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.0016"
                        y3="0.3813"
                        z3="0.0121"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7085"
                        y3="0.9185"
                        z3="-0.5277"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.6125"
                        y3="-0.9052"
                        z3="0.3850"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2715"
                        y3="-1.2800"
                        z3="0.3020"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0497"
                        y3="1.2931"
                        z3="-0.4444"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.4329"
                        y3="0.7989"
                        z3="0.0942"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.5835"
                        y3="-2.0026"
                        z3="0.1014"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.0169"
                        y3="-2.1244"
                        z3="-0.1104"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.6463"
                        y3="-1.3455"
                        z3="-1.0814"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.7623"
                        y3="-3.0201"
                        z3="0.6563"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.4988"
                        y3="3.8828"
                        z3="0.6904"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.1517"
                        y3="-2.6389"
                        z3="-0.1450"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.0213"
                        y3="-1.4623"
                        z3="-1.2856"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.1374"
                        y3="-3.1367"
                        z3="0.4521"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.7670"
                        y3="-2.3577"
                        z3="-0.5186"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.0363"
                        y3="3.6565"
                        z3="-1.7505"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.4726"
                        y3="2.8176"
                        z3="1.1243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.0497"
                        y3="-2.2903"
                        z3="0.6099"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.3493"
                        y3="2.2964"
                        z3="-0.7391"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.6383"
                        y3="-0.0157"
                        z3="-0.5325"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.9888"
                        y3="0.4193"
                        z3="-0.7687"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.5307"
                        y3="1.8901"
                        z3="0.1081"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.9002"
                        y3="0.4301"
                        z3="1.0133"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.1036"
                        y3="-0.6628"
                        z3="-1.7285"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.2924"
                        y3="-3.6327"
                        z3="1.4214"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.0506"
                        y3="4.7693"
                        z3="0.3641"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.8736"
                        y3="4.1458"
                        z3="1.5504"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.6631"
                        y3="-2.0384"
                        z3="-0.9033"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.4095"
                        y3="-3.2881"
                        z3="-0.6203"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.8912"
                        y3="-3.2664"
                        z3="0.3600"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.5105"
                        y3="-0.8620"
                        z3="-2.0471"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.7181"
                        y3="-3.8334"
                        z3="1.0497"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.7586"
                        y3="2.8860"
                        z3="-2.0331"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.1722"
                        y3="3.6287"
                        z3="-2.4203"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.4980"
                        y3="4.6439"
                        z3="-1.8426"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.8373"
                        y3="-2.4495"
                        z3="-0.6787"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.9795"
                        y3="0.9771"
                        z3="0.7530"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C 18 H 20 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.21699999999976</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20N4O4/c1-12-9-15(20-21-22(2)11-17(23)24)14(10-16(12)26-3)19-18(25)13-7-5-4-6-8-13/h4-10,19,23H,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,21,24,22,23,18,19,14,13,20,10,17,9,11,12,26,16,5,6,8,7,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1,25.1/rA:46OO1OO1NN2NN2C3C3C3C3C3C3CC3C3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s5;;s6s9;s1s10;s9s12;s10s11;s10;s2s5;s16;s17;s17;s7;s1;s18;s19;s22s23;s7;s3s4s20;s13;s14;s5;s15;s15;s15;s18;s19;s20;s20;s21;s21;s21;s22;s23;s25;s25;s25;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11387.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000078843.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078843</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 3 3 4 5 5 5 6 6 7 7 7 9 9 10 10 10 11 12 13 14 15 15 15 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">12 21 16 26 46 26 9 16 29 8 11 8 20 25 11 13 12 14 15 14 13 27 28 30 31 32 17 18 19 22 33 23 34 26 35 36 37 38 39 24 40 24 41 45 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.3625 1.4261 1.2417 1.3533 0.9809 1.2249 1.4166 1.4019 1.0166 1.2494 1.4012 1.37 1.4487 1.4527 1.3853 1.3858 1.3948 1.3949 1.4932 1.395 1.3949 1.0792 1.0878 1.0944 1.0957 1.095 1.4541 1.3949 1.3949 1.395 1.086 1.3951 1.087 1.5071 1.094 1.0953 1.0941 1.0946 1.0935 1.395 1.0861 1.3948 1.0862 1.0861 1.0933 1.0937 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">12 26 9 9 16 8 8 8 20 6 5 5 11 12 12 14 6 6 9 1 1 10 9 9 12 10 10 11 10 10 10 30 30 31 2 2 5 16 16 18 17 17 22 17 17 23 7 7 7 26 26 35 1 1 1 37 37 38 18 18 24 19 19 24 22 22 23 7 7 7 42 42 43 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">21 46 16 29 29 11 20 25 25 7 11 13 13 14 15 15 9 14 14 10 13 13 12 27 27 11 28 28 30 31 32 31 32 32 5 17 17 18 19 19 22 33 33 23 34 34 26 35 36 35 36 36 37 38 39 38 39 39 24 40 40 24 41 41 23 45 45 42 43 44 43 44 44 4 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">117.0264 111.8662 128.5137 113.0816 118.3557 109.8523 115.6731 122.4623 118.586 114.2824 120.192 118.4302 121.3778 120.0007 120.706 119.2933 121.63 119.0645 119.3055 120.7565 119.2361 120.0074 119.3031 125.0928 115.604 120.0055 120.2386 119.7556 110.275 111.394 111.1616 108.0656 109.1596 106.6592 125.0203 119.0787 115.89 119.9624 120.0335 120.0041 119.9938 122.7072 117.2575 119.9965 121.1833 118.8194 112.9152 109.3842 107.7007 109.4331 108.2094 109.1186 111.0665 110.3226 108.2295 109.967 108.5987 108.5867 120.0096 120.0222 119.9664 120.0077 120.0044 119.9879 119.9882 119.9982 120.0135 109.3162 110.4918 109.425 110.2293 109.6052 107.7497 123.2127 113.5676 123.2196</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">21 21 12 12 12 46 46 16 16 29 29 9 9 29 29 11 8 8 20 25 8 8 8 25 25 25 8 8 8 20 20 20 5 5 13 13 5 5 11 11 14 14 15 15 12 12 15 15 12 12 12 14 14 14 6 6 9 9 1 1 10 10 2 2 5 5 16 16 19 19 16 16 18 18 17 17 33 33 17 17 34 34 7 7 35 35 36 36 18 18 40 40 19 19 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">12 12 21 21 21 26 26 9 9 9 9 16 16 16 16 8 11 11 8 8 20 20 20 20 20 20 25 25 25 25 25 25 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 26 26 26 26 26 26 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">10 13 37 38 39 4 20 11 13 11 13 2 17 2 17 7 9 14 6 6 26 35 36 26 35 36 42 43 44 42 43 44 6 14 6 14 12 27 12 27 1 13 1 13 11 28 11 28 30 31 32 30 31 32 10 28 10 28 9 27 9 27 18 19 18 19 22 33 22 33 23 34 23 34 24 40 24 40 24 41 24 41 3 4 3 4 3 4 23 45 23 45 22 45 22 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-89.9924 90.0233 58.0146 -64.1863 177.1389 -0.1273 179.8058 -179.981 -0.002 -2.5998 177.3792 -0.0006 -178.7795 -177.2628 3.9583 -179.9253 89.9406 -90.0044 159.2204 -0.0062 -69.7365 168.1462 49.6725 90.3381 -31.7792 -150.2528 79.4513 -42.0253 -160.5077 -79.2005 159.3229 40.8405 0.0127 179.9576 -179.9657 -0.0207 -179.9669 -0.0751 0.0118 179.9037 179.9907 -0.0252 0.0397 -179.9762 0.0162 -179.8123 179.9679 0.1394 79.6879 -160.3265 -41.5225 -100.2635 19.7221 138.5262 179.9529 -0.2178 0.0065 179.8358 179.9957 0.0938 0.0113 -179.8906 -151.8638 28.0996 26.992 -153.0446 179.9681 2.3771 0.0048 -177.5863 -179.9757 0.3462 -0.0123 -179.6905 0.0174 -179.4965 177.7373 -1.7766 -0.0023 -179.9398 179.6834 -0.254 0.5634 -179.5035 122.6533 -57.4136 -118.5514 61.3817 -0.032 -179.9139 179.4822 -0.3997 0.0244 179.9063 179.9619 -0.1562</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">229</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16123 LenP2D= 49455.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 300 RedAO= T EigKep= 2.37D-04 NBF= 300</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 44 out of a maximum of 229</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00072 0.00189 0.00398 0.00751 0.00914 0.01081 0.01333 0.01500 0.01592 0.01600 0.01667 0.01857 0.01898 0.01979 0.02066 0.02104 0.02137 0.02153 0.02156 0.02157 0.02158 0.02162 0.02168 0.02177 0.02205 0.02226 0.02297 0.02308 0.02465 0.02692 0.03375 0.04115 0.04480 0.05334 0.06551 0.07162 0.07260 0.07451 0.07672 0.09962 0.10587 0.10730 0.11215 0.13526 0.13955 0.14208 0.15220 0.15728 0.15861 0.15932 0.15961 0.15998 0.16003 0.16005 0.16015 0.16024 0.16050 0.16069 0.16189 0.16277 0.16389 0.16783 0.17107 0.20189 0.21978 0.22063 0.22581 0.23180 0.23404 0.23819 0.24070 0.24311 0.24559 0.24977 0.25090 0.25345 0.25863 0.26207 0.27232 0.28203 0.28962 0.30525 0.32874 0.33219 0.34154 0.34216 0.34291 0.34301 0.34346 0.34363 0.34406 0.34427 0.34435 0.34575 0.34738 0.35076 0.35180 0.35265 0.35301 0.35372 0.35421 0.36218 0.37782 0.38183 0.39168 0.40250 0.40401 0.42215 0.42450 0.42717 0.43238 0.44094 0.44528 0.45046 0.46050 0.46496 0.46519 0.46649 0.46882 0.47052 0.47226 0.48237 0.50403 0.51538 0.52354 0.54217 0.58010 0.63734 0.84079 0.86223 0.92307 1.92334</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.74358691D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00220137 0.00000258 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000142 0.00000034 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="219">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="219">2.64826 2.77473 2.40870 2.63612 1.88243 2.36116 2.67361 2.63467 1.96415 2.48633 2.68695 2.61160 2.74978 2.78022 2.72380 2.67921 2.70101 2.64906 2.85963 2.69172 2.66479 2.06110 2.06960 2.08923 2.08489 2.08939 2.84894 2.68331 2.68076 2.66874 2.07115 2.66476 2.06905 2.90801 2.08978 2.08363 2.09060 2.09051 2.07847 2.67312 2.06950 2.67574 2.07048 2.07083 2.09026 2.08365 2.08231 2.05367 1.91501 2.23879 1.96025 2.08308 2.04409 1.98996 2.11713 2.13840 1.98012 2.06956 2.13336 2.08025 2.03926 2.10458 2.13933 2.23622 1.98169 2.06525 2.00674 2.14816 2.12829 2.09961 2.04889 2.13464 2.15365 2.09413 2.03540 1.93991 1.93705 1.93981 1.89545 1.85389 1.89503 2.16410 2.11359 2.00543 2.14958 2.05347 2.07963 2.10395 2.10303 2.07511 2.10071 2.06290 2.11955 2.02888 1.90814 1.91205 1.87407 1.86102 1.87337 1.94003 1.94047 1.83335 1.90918 1.91982 1.91998 2.09243 2.08164 2.10907 2.09737 2.09140 2.09442 2.09200 2.09460 2.09651 1.94292 1.91102 1.89095 1.88675 1.90996 1.92241 2.14463 1.95934 2.17904 3.13810 -0.00120 1.06751 -1.06389 -3.13999 -0.02635 3.13459 -3.10547 0.04151 -0.01452 3.13246 0.07989 -3.07455 -3.00795 0.12079 3.07669 -0.00333 -3.13654 2.95074 0.09376 -1.43622 2.72249 0.67407 1.41685 -0.70762 -2.75604 1.14220 -0.94299 -3.04002 -1.69032 2.50768 0.41064 0.02482 -3.12550 -3.12200 0.01087 3.12432 -0.02701 -0.01185 3.12000 -3.13590 0.00343 0.00062 3.13995 -0.00429 3.13513 -3.14071 -0.00128 1.02959 3.14103 -1.03132 -2.11737 -0.00593 2.10491 3.13130 -0.00819 -0.00280 3.14089 -3.13938 0.01244 0.00466 -3.12670 -2.71061 0.39622 0.44342 -2.73293 3.12716 0.03646 0.02082 -3.06988 -3.13274 0.00099 -0.02447 3.10927 -0.00226 -3.13454 3.08925 -0.04304 0.00962 -3.13451 -3.12386 0.01519 -0.50282 2.65858 1.63958 -1.48221 -2.64012 0.52128 -0.01286 3.14143 3.11927 -0.00962 0.00922 3.13810 -3.12983 -0.00095</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="219">-0.00004 0.00008 -0.00004 -0.00019 0.00001 0.00011 -0.00003 0.00013 -0.00003 -0.00025 -0.00013 0.00027 0.00001 0.00002 0.00011 -0.00005 -0.00008 0.00004 0.00001 -0.00004 0.00005 -0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00004 -0.00001 -0.00007 -0.00005 -0.00003 0.00006 0.00000 0.00004 0.00005 -0.00001 -0.00001 -0.00006 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00012 0.00011 0.00000 0.00005 0.00000 0.00021 -0.00035 -0.00008 0.00010 -0.00011 -0.00007 0.00014 -0.00006 -0.00003 0.00010 -0.00007 0.00003 -0.00004 0.00001 0.00004 -0.00006 0.00001 0.00004 0.00009 -0.00014 0.00003 -0.00002 -0.00001 0.00001 -0.00006 0.00002 -0.00005 0.00002 0.00007 0.00012 -0.00004 -0.00008 -0.00018 0.00018 -0.00001 0.00006 -0.00013 0.00006 -0.00004 0.00018 -0.00014 0.00016 -0.00012 0.00022 -0.00003 -0.00006 -0.00021 -0.00009 0.00007 -0.00004 0.00006 0.00005 -0.00005 -0.00003 -0.00022 0.00025 0.00004 -0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00007 -0.00016 0.00003 -0.00002 0.00004 0.00004 -0.00007 0.00023 -0.00017 0.00035 0.00048 0.00002 -0.00003 0.00001 -0.00032 0.00018 -0.00031 -0.00042 0.00085 0.00073 0.00044 0.00054 -0.00078 -0.00069 0.00029 -0.00125 -0.00114 -0.00072 0.00047 0.00305 0.00307 0.00326 0.00182 0.00183 0.00202 0.00136 0.00145 0.00148 0.00273 0.00282 0.00284 -0.00041 -0.00053 -0.00029 -0.00041 0.00030 0.00044 0.00019 0.00033 -0.00014 -0.00027 -0.00009 -0.00022 0.00002 0.00006 -0.00003 0.00001 0.00199 0.00190 0.00195 0.00204 0.00195 0.00200 0.00021 0.00018 0.00031 0.00028 0.00003 -0.00012 0.00016 0.00001 0.00205 0.00182 0.00196 0.00173 -0.00035 -0.00028 -0.00012 -0.00005 0.00022 0.00019 -0.00001 -0.00004 0.00015 0.00022 0.00008 0.00015 0.00010 0.00010 0.00013 0.00013 -0.00192 -0.00141 -0.00198 -0.00147 -0.00226 -0.00175 -0.00006 0.00002 -0.00013 -0.00005 -0.00006 -0.00014 -0.00006 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="219">2.64822 2.77481 2.40865 2.63592 1.88244 2.36127 2.67359 2.63480 1.96412 2.48608 2.68682 2.61187 2.74979 2.78024 2.72390 2.67916 2.70093 2.64910 2.85964 2.69167 2.66485 2.06107 2.06960 2.08926 2.08489 2.08937 2.84889 2.68330 2.68070 2.66869 2.07112 2.66481 2.06905 2.90806 2.08982 2.08363 2.09059 2.09046 2.07848 2.67314 2.06950 2.67573 2.07049 2.07083 2.09029 2.08363 2.08231 2.05379 1.91512 2.23879 1.96030 2.08308 2.04430 1.98960 2.11706 2.13850 1.98000 2.06949 2.13350 2.08018 2.03924 2.10469 2.13925 2.23625 1.98165 2.06526 2.00678 2.14810 2.12830 2.09966 2.04898 2.13451 2.15368 2.09411 2.03540 1.93992 1.93699 1.93982 1.89540 1.85391 1.89510 2.16422 2.11355 2.00535 2.14940 2.05365 2.07962 2.10401 2.10290 2.07517 2.10067 2.06308 2.11941 2.02905 1.90803 1.91227 1.87405 1.86096 1.87317 1.93994 1.94054 1.83331 1.90923 1.91986 1.91993 2.09240 2.08142 2.10932 2.09741 2.09136 2.09442 2.09197 2.09464 2.09650 1.94299 1.91086 1.89099 1.88673 1.91000 1.92246 2.14456 1.95957 2.17887 3.13846 -0.00072 1.06753 -1.06392 -3.13998 -0.02668 3.13477 -3.10578 0.04109 -0.01367 3.13320 0.08033 -3.07402 -3.00873 0.12010 3.07698 -0.00458 -3.13767 2.95002 0.09423 -1.43317 2.72556 0.67733 1.41867 -0.70579 -2.75402 1.14356 -0.94154 -3.03855 -1.68759 2.51050 0.41349 0.02441 -3.12603 -3.12229 0.01045 3.12463 -0.02657 -0.01166 3.12033 -3.13604 0.00316 0.00053 3.13974 -0.00427 3.13519 -3.14073 -0.00128 1.03158 -3.14026 -1.02936 -2.11533 -0.00398 2.10691 3.13151 -0.00801 -0.00249 3.14117 -3.13936 0.01232 0.00482 -3.12669 -2.70857 0.39803 0.44538 -2.73121 3.12681 0.03618 0.02070 -3.06993 -3.13253 0.00118 -0.02448 3.10923 -0.00211 -3.13432 3.08933 -0.04289 0.00971 -3.13441 -3.12373 0.01532 -0.50474 2.65717 1.63759 -1.48369 -2.64238 0.51952 -0.01292 3.14145 3.11914 -0.00968 0.00916 3.13796 -3.12990 -0.00110</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000108 0.000019 0.007713 0.002201</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.333244e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 3 3 4 5 5 5 6 6 7 7 7 9 9 10 10 10 11 12 13 14 15 15 15 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">12 21 16 26 46 26 9 16 29 8 11 8 20 25 11 13 12 14 15 14 13 27 28 30 31 32 17 18 19 22 33 23 34 26 35 36 37 38 39 24 40 24 41 45 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4014 1.4683 1.2746 1.395 0.9961 1.2495 1.4148 1.3942 1.0394 1.3157 1.4219 1.382 1.4551 1.4712 1.4414 1.4178 1.4293 1.4018 1.5132 1.4244 1.4101 1.0907 1.0952 1.1056 1.1033 1.1057 1.5076 1.4199 1.4186 1.4122 1.096 1.4101 1.0949 1.5389 1.1059 1.1026 1.1063 1.1063 1.0999 1.4146 1.0951 1.4159 1.0957 1.0958 1.1061 1.1026 1.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">12 26 9 9 16 8 8 8 20 6 5 5 11 12 12 14 6 6 9 1 1 10 9 9 12 10 10 11 10 10 10 30 30 31 2 2 5 16 16 18 17 17 22 17 17 23 7 7 7 26 26 35 1 1 1 37 37 38 18 18 24 19 19 24 22 22 23 7 7 7 42 42 43 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">21 46 16 29 29 11 20 25 25 7 11 13 13 14 15 15 9 14 14 10 13 13 12 27 27 11 28 28 30 31 32 31 32 32 5 17 17 18 19 19 22 33 33 23 34 34 26 35 36 35 36 36 37 38 39 38 39 39 24 40 40 24 41 41 23 45 45 42 43 44 43 44 44 4 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">117.6667 109.7219 128.2732 112.3138 119.3518 117.118 114.0161 121.3028 122.5211 113.4524 118.5773 122.2327 119.1893 116.8412 120.5837 122.5744 128.1257 113.5426 118.3301 114.9777 123.0803 121.9419 120.2989 117.3926 122.306 123.395 119.9848 116.6201 111.1487 110.9848 111.1427 108.6011 106.2203 108.5774 123.9937 121.0995 114.9027 123.1616 117.6552 119.1538 120.5476 120.4946 118.8949 120.3615 118.1954 121.4415 116.2465 109.3286 109.5525 107.3765 106.6287 107.3363 111.1555 111.1808 105.0434 109.3879 109.9975 110.0067 119.8876 119.2694 120.8408 120.1704 119.8282 120.0012 119.8627 120.012 120.1213 111.3213 109.4933 108.3436 108.1028 109.4329 110.1462 122.8781 112.2617 124.85</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">21 21 12 12 12 46 46 16 16 29 29 9 9 29 29 11 8 8 20 25 8 8 8 25 25 25 8 8 8 20 20 20 5 5 13 13 5 5 11 11 14 14 15 15 12 12 15 15 12 12 12 14 14 14 6 6 9 9 1 1 10 10 2 2 5 5 16 16 19 19 16 16 18 18 17 17 33 33 17 17 34 34 7 7 35 35 36 36 18 18 40 40 19 19 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">12 12 21 21 21 26 26 9 9 9 9 16 16 16 16 8 11 11 8 8 20 20 20 20 20 20 25 25 25 25 25 25 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 26 26 26 26 26 26 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">10 13 37 38 39 4 20 11 13 11 13 2 17 2 17 7 9 14 6 6 26 35 36 26 35 36 42 43 44 42 43 44 6 14 6 14 12 27 12 27 1 13 1 13 11 28 11 28 30 31 32 30 31 32 10 28 10 28 9 27 9 27 18 19 18 19 22 33 22 33 23 34 23 34 24 40 24 40 24 41 24 41 3 4 3 4 3 4 23 45 23 45 22 45 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">179.8002 -0.0685 61.1636 -60.9562 -179.9084 -1.5098 179.599 -177.9304 2.3784 -0.832 179.4769 4.5773 -176.159 -172.3429 6.9208 176.2813 -0.1906 -179.7103 169.0651 5.3722 -82.2895 155.9873 38.6213 81.1798 -40.5434 -157.9094 65.443 -54.0292 -174.1806 -96.8485 143.6794 23.528 1.4221 -179.0782 -178.8771 0.6226 179.0104 -1.5477 -0.6789 178.7629 -179.6739 0.1964 0.0358 179.9061 -0.246 179.6298 -179.9494 -0.0735 58.9912 -180.0323 -59.09 -121.3163 -0.3398 120.6025 179.4104 -0.4693 -0.1604 179.9599 -179.8734 0.713 0.2669 -179.1467 -155.3067 22.7015 25.4062 -156.5856 179.1728 2.0889 1.193 -175.891 -179.493 0.057 -1.4022 178.1478 -0.1293 -179.5958 177.0008 -2.4657 0.551 -179.5943 -178.9841 0.8706 -28.8093 152.3253 93.9408 -84.9246 -151.2678 29.8669 -0.737 179.9906 178.721 -0.5514 0.5282 179.7998 -179.3262</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.5293"
                                 y3="-1.8081"
                                 z3="0.8328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.0485"
                                 y3="-2.9816"
                                 z3="0.5304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.3366"
                                 y3="1.6527"
                                 z3="0.4491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.3066"
                                 y3="2.9893"
                                 z3="2.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.0190"
                                 y3="-0.7627"
                                 z3="-0.2294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.7688"
                                 y3="1.8504"
                                 z3="-0.9880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.6205"
                                 y3="3.4440"
                                 z3="-0.3749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.3122"
                                 y3="2.5033"
                                 z3="-0.0256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.3378"
                                 y3="-0.3627"
                                 z3="-0.1532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.0016"
                                 y3="0.3813"
                                 z3="0.0121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.7085"
                                 y3="0.9185"
                                 z3="-0.5277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.6125"
                                 y3="-0.9052"
                                 z3="0.3850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.2715"
                                 y3="-1.2800"
                                 z3="0.3020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.0497"
                                 y3="1.2931"
                                 z3="-0.4444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.4329"
                                 y3="0.7989"
                                 z3="0.0942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.5835"
                                 y3="-2.0026"
                                 z3="0.1014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.0169"
                                 y3="-2.1244"
                                 z3="-0.1104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.6463"
                                 y3="-1.3455"
                                 z3="-1.0814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.7623"
                                 y3="-3.0201"
                                 z3="0.6563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.4988"
                                 y3="3.8828"
                                 z3="0.6904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.1517"
                                 y3="-2.6389"
                                 z3="-0.1450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.0213"
                                 y3="-1.4623"
                                 z3="-1.2856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.1374"
                                 y3="-3.1367"
                                 z3="0.4521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.7670"
                                 y3="-2.3577"
                                 z3="-0.5186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.0363"
                                 y3="3.6565"
                                 z3="-1.7505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.4726"
                                 y3="2.8176"
                                 z3="1.1243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.0497"
                                 y3="-2.2903"
                                 z3="0.6099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.3493"
                                 y3="2.2964"
                                 z3="-0.7391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.6383"
                                 y3="-0.0157"
                                 z3="-0.5325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.9888"
                                 y3="0.4193"
                                 z3="-0.7687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.5307"
                                 y3="1.8901"
                                 z3="0.1081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.9002"
                                 y3="0.4301"
                                 z3="1.0133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.1036"
                                 y3="-0.6628"
                                 z3="-1.7285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.2924"
                                 y3="-3.6327"
                                 z3="1.4214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.0506"
                                 y3="4.7693"
                                 z3="0.3641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.8736"
                                 y3="4.1458"
                                 z3="1.5504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.6631"
                                 y3="-2.0384"
                                 z3="-0.9033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.4095"
                                 y3="-3.2881"
                                 z3="-0.6203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.8912"
                                 y3="-3.2664"
                                 z3="0.3600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.5105"
                                 y3="-0.8620"
                                 z3="-2.0471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.7181"
                                 y3="-3.8334"
                                 z3="1.0497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.7586"
                                 y3="2.8860"
                                 z3="-2.0331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.1722"
                                 y3="3.6287"
                                 z3="-2.4203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.4980"
                                 y3="4.6439"
                                 z3="-1.8426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.8373"
                                 y3="-2.4495"
                                 z3="-0.6787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.9795"
                                 y3="0.9771"
                                 z3="0.7530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 20 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.21699999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N4O4/c1-12-9-15(20-21-22(2)11-17(23)24)14(10-16(12)26-3)19-18(25)13-7-5-4-6-8-13/h4-10,19,23H,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,21,24,22,23,18,19,14,13,20,10,17,9,11,12,26,16,5,6,8,7,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1,25.1/rA:46OO1OO1NN2NN2C3C3C3C3C3C3CC3C3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s5;;s6s9;s1s10;s9s12;s10s11;s10;s2s5;s16;s17;s17;s7;s1;s18;s19;s22s23;s7;s3s4s20;s13;s14;s5;s15;s15;s15;s18;s19;s20;s20;s21;s21;s21;s22;s23;s25;s25;s25;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 4.641779 0.000000 7.698373 5.212681 0.000000 9.262287 7.005869 2.268833 0.000000 4.786247 2.346352 3.415522 5.466028 0.000000 5.553494 5.115916 3.427514 5.182936 2.832736 0.000000 7.454095 6.523455 2.613949 3.617300 4.251976 2.201274 0.000000 6.091712 5.519312 2.822233 4.177850 3.289070 1.249390 1.369984 0.000000 3.639650 2.998039 4.233889 6.120729 1.416585 2.432789 4.286613 3.046653 0.000000 2.396975 5.215815 6.479213 8.011386 4.187157 3.689099 5.558211 4.256287 2.770684 0.000000 4.152375 4.368748 4.225639 5.987737 2.428924 1.401196 3.438857 2.171025 1.385331 2.416252 0.000000 1.362452 4.127308 6.476014 8.103384 3.685863 4.191073 6.116476 4.762189 2.399630 1.394825 2.790003 0.000000 2.378718 2.808797 5.464152 7.227839 2.407566 3.704269 5.580146 4.273118 1.385800 2.416031 2.416355 1.394864 0.000000 3.665774 5.313238 5.471735 7.019845 3.699927 2.410101 4.254594 3.022232 2.399390 1.394950 1.395020 2.416024 2.789902 0.000000 2.856304 6.593498 7.824325 9.210163 5.680363 4.902105 6.622708 5.398231 4.263844 1.493235 3.777859 2.510454 3.789387 2.492783 0.000000 5.168510 1.241735 4.068842 5.996438 1.401942 4.226241 5.467512 4.595818 2.538796 5.168568 3.765881 4.346393 2.951850 4.935552 6.636680 0.000000 6.621360 2.326219 3.831675 5.682194 2.420742 4.932478 5.746910 5.181458 3.789384 6.520420 4.828249 5.781178 4.390155 6.120564 8.005440 1.454074 0.000000 7.440927 3.540716 3.380466 5.362007 2.822812 4.678184 5.248078 4.967967 4.207197 6.955009 4.939288 6.443351 5.109094 6.309706 8.441206 2.466970 1.394873 0.000000 7.393749 2.813882 4.696724 6.182847 3.661422 6.236518 6.887327 6.358104 4.952563 7.598346 6.074741 6.721940 5.337848 7.320832 9.058809 2.467871 1.394894 2.416059 0.000000 8.291237 7.038446 2.394469 2.407100 4.961503 3.477023 1.448731 2.386503 5.175155 6.555532 4.534051 7.010250 6.404726 5.355667 7.610148 5.985201 6.082447 5.638364 7.017665 0.000000 1.426080 5.159095 8.651325 10.384658 5.501217 6.330425 8.388851 7.062382 4.441507 3.235586 4.965600 2.378183 3.215893 4.468632 3.457565 5.775648 7.187123 7.959807 7.963592 9.351985 0.000000 8.815892 4.708439 3.943428 5.581601 4.198024 5.831604 6.038758 6.007729 5.586717 8.333655 6.250858 7.834294 6.492537 7.635371 9.818288 3.746220 2.416007 1.394978 2.789767 6.231988 9.318223 0.000000 8.776206 4.189504 5.116761 6.374087 4.802243 7.142538 7.507205 7.199773 6.167599 8.877682 7.181866 8.065051 6.674119 8.490068 10.354114 3.746916 2.416129 2.789874 1.395060 7.502825 9.321572 2.415925 0.000000 9.410076 4.967765 4.788172 6.090215 5.017087 6.969471 7.132590 7.047740 6.432894 9.201745 7.257112 8.552325 7.167657 8.627552 10.694747 4.244074 2.790001 2.416332 2.416192 7.147493 9.929716 1.395026 1.394810 0.000000 8.216520 7.102371 3.247189 4.438659 4.783092 2.664918 1.452694 2.474591 4.933729 6.262119 4.065195 6.854255 6.286758 4.897648 7.308854 5.971597 6.088539 5.297150 7.304023 2.494616 8.972237 5.943776 7.785617 7.183753 0.000000 8.396944 6.351329 1.353286 1.224874 4.546560 3.987977 2.463788 3.029219 5.124984 7.006269 4.880295 7.171767 6.322419 5.939757 8.223940 5.277248 5.114246 4.714519 5.863590 1.507052 9.461208 5.150110 6.219092 5.894669 3.321323 0.000000 2.535866 2.118730 5.900232 7.649175 2.705089 4.619457 6.401718 5.138226 2.191977 3.362250 3.421542 2.100339 1.079214 3.866821 4.610330 2.697237 4.133230 5.079917 4.867248 7.120779 3.211511 6.413700 6.246719 6.909809 7.103472 6.841524 0.000000 4.550845 6.353282 5.844282 7.232572 4.578573 2.630560 4.148366 3.126638 3.385295 2.158102 2.153026 3.403398 3.877651 1.087759 2.697830 5.886829 6.981034 7.023377 8.219730 5.297566 5.287607 8.291697 9.326747 9.358611 4.701733 6.135017 4.954450 0.000000 5.637449 3.224595 2.575135 4.752656 1.016568 2.381122 3.463333 2.739664 2.041874 4.688589 2.525910 4.438729 3.280515 3.914341 6.157580 2.086289 2.554471 2.470167 3.866658 4.175434 6.368315 3.755596 4.791010 4.746717 3.889342 3.759951 3.701922 4.614049 0.000000 3.107451 6.967133 8.503917 10.035022 6.146676 5.417060 7.279199 6.092540 4.756276 2.135429 4.316046 2.955017 4.225203 3.083343 1.094403 7.058173 8.425853 8.819141 9.510092 8.377885 3.231459 10.198515 10.801639 11.111324 7.797142 8.996143 4.975840 3.239034 6.645560 0.000000 3.899317 7.346177 7.878264 9.105140 6.160392 4.886584 6.362795 5.256104 4.766948 2.150312 3.994679 3.401451 4.550771 2.610944 1.095662 7.248214 8.551621 8.873970 9.653209 7.329652 4.551872 10.218693 10.902257 11.157024 7.049826 8.120698 5.463049 2.375149 6.488374 1.772537 0.000000 2.630872 6.790823 8.346134 9.607171 6.164739 5.688033 7.316435 6.050059 4.775432 2.146966 4.492612 2.722381 4.074046 3.315872 1.095047 6.984838 8.394560 8.976814 9.331143 8.171328 3.364621 10.358681 10.667259 11.131384 8.134081 8.707253 4.731771 3.614011 6.733515 1.784234 1.757133 0.000000 7.201898 3.887287 3.187126 5.359344 2.569599 3.887827 4.571392 4.331299 3.796691 6.433763 4.298202 6.099134 4.862650 5.659590 7.890351 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3.340932 2.121904 7.131171 5.147327 4.659605 8.146015 6.941431 7.744628 5.948674 7.907888 1.783645 0.000000 2.086285 5.871018 8.913383 10.685988 5.862407 6.251729 8.355809 7.073155 4.698813 3.074652 4.952090 2.673728 3.678433 4.259031 3.016334 6.326983 7.721301 8.340141 8.624584 9.428324 1.094143 9.709050 9.954555 10.442075 8.833549 9.689247 3.925543 4.916414 6.628458 2.482838 4.058765 3.134177 7.930628 8.440142 10.365918 9.327026 0.000000 2.077559 4.520661 8.430005 10.287619 5.112931 6.308255 8.407276 7.119119 4.267492 3.745772 4.999946 2.706298 3.074760 4.781986 4.273339 5.206094 6.550787 7.332845 7.289461 9.383376 1.094638 8.651853 8.615246 9.224106 8.897278 9.364107 2.842121 5.685488 6.016361 4.032496 5.348029 4.326182 7.109204 7.014467 10.374181 9.374751 1.792583 0.000000 2.050598 5.852118 9.586562 11.244495 6.445647 7.364627 9.379327 8.035133 5.424786 4.122783 5.983007 3.281519 4.129331 5.432331 4.099677 6.601955 8.003967 8.868844 8.662074 10.287484 1.093454 10.208841 10.029862 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6.248996 5.308582 7.784540 5.462175 5.372858 4.427114 6.566757 2.911796 9.046640 4.958455 6.935980 6.232220 1.093275 3.237846 6.948574 5.302142 3.453511 8.228337 7.662274 8.600536 3.578518 7.396754 3.062458 3.900230 8.978184 8.840869 10.104375 4.649801 7.963205 0.000000 7.889585 7.242334 4.101544 5.460294 4.909980 2.469679 2.102082 2.689936 4.832299 5.820892 3.803176 6.538342 6.121921 4.442955 6.763699 6.183824 6.468131 5.714586 7.770497 3.391296 8.532509 6.482391 8.351295 7.782393 1.093652 4.302780 7.010957 4.123399 4.130701 7.140445 6.476002 7.674288 4.756665 8.484211 3.547145 4.065195 8.274542 8.489646 9.593607 6.255119 9.401545 1.793932 0.000000 9.225747 8.134558 3.860365 4.561932 5.832768 3.697616 2.088997 3.340731 5.996822 7.201060 5.088144 7.865871 7.341732 5.819313 8.159203 6.985085 7.005688 6.145806 8.159648 2.644875 10.006974 6.630458 8.530523 7.839754 1.093896 3.617694 8.166031 5.497707 4.916027 8.663295 7.796876 8.980292 5.342362 8.932350 2.278293 3.485746 9.839551 9.965400 11.046473 6.279483 9.518354 1.787293 1.766950 0.000000 10.495829 6.032221 5.509526 6.571618 6.074519 7.888306 7.876588 7.922949 7.490857 10.261315 8.264703 9.634056 8.251190 9.645762 11.754441 5.330168 3.876095 3.400509 3.400505 7.797117 11.003583 2.154239 2.154208 1.086095 7.841020 6.504949 7.993160 10.340253 5.742330 12.169419 12.193548 12.203437 4.270233 4.286805 8.218126 8.550157 11.509937 10.281224 11.802709 2.480539 2.480958 6.851113 8.489467 8.396458 0.000000 8.009106 4.988952 0.980873 2.392268 3.571635 4.224155 3.594807 3.710902 4.610352 7.045542 4.860141 6.865343 5.733315 6.155069 8.440038 3.878661 3.360262 2.978341 4.004265 3.261822 8.944175 3.345431 4.284230 3.991618 4.150027 1.944801 5.999103 6.634804 2.849452 9.113568 8.583296 8.900339 3.100696 4.708410 3.923631 3.887328 9.302210 8.641482 9.841294 3.683315 5.123638 3.591218 4.998175 4.730476 4.685976 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2382928 0.1472464 0.0997324</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-14.06537 -14.03229 -14.02901 -10.05571 -10.00013 -9.97094 -9.94259 -9.93897 -9.93662 -9.93276 -9.92643 -9.92376 -9.92026 -9.91885 -9.91817 -9.91596 -9.91455 -9.89852 -9.89494 -9.88127 -9.87831 -1.06005 -1.02169 -0.97040 -0.96836 -0.96249 -0.88971 -0.86059 -0.80419 -0.78218 -0.73283 -0.71737 -0.70660 -0.69668 -0.69134 -0.66993 -0.63660 -0.62569 -0.60913 -0.58765 -0.56694 -0.56412 -0.55821 -0.52868 -0.52082 -0.50695 -0.48602 -0.48186 -0.47245 -0.46230 -0.44870 -0.44385 -0.43510 -0.42833 -0.42407 -0.41317 -0.41067 -0.40708 -0.40329 -0.39344 -0.39200 -0.38717 -0.38292 -0.37956 -0.37261 -0.36707 -0.36428 -0.36237 -0.35804 -0.35417 -0.35077 -0.34077 -0.32575 -0.32315 -0.31723 -0.31329 -0.31176 -0.29967 -0.28725 -0.26069 -0.25561 -0.24665 -0.24287 -0.22004 -0.21344 -0.21072 -0.20101 -0.19849 -0.17843</array>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="300">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4045 3.3242 -3.7331</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5468</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-132.0505 -141.6058 -157.3852</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6789 1.3134 -6.7828</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.6300 2.0747 -13.7047 3.6789 1.3134 -6.7828</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.4733 79.4138 -1.7876 -9.4212 -79.0161 -63.6009 -7.2049 -8.8171 -16.8743 53.2305</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7753.6810 -4625.1449 -809.6583 202.5214 3.6746 -51.6393 -99.1437 44.8056 -16.5274 -2043.2635 -1646.5496 -975.7458 -85.5863 1.6053 85.8551</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.018058"
                                 y3="-1.745444"
                                 z3="-0.225804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.390688"
                                 y3="-3.017442"
                                 z3="0.582151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.440154"
                                 y3="3.226645"
                                 z3="-2.441039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.149151"
                                 y3="1.841484"
                                 z3="-1.692611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.192455"
                                 y3="-0.707547"
                                 z3="0.157036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.955426"
                                 y3="2.166391"
                                 z3="-0.23092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.1132"
                                 y3="3.035233"
                                 z3="0.001995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.321043"
                                 y3="1.903973"
                                 z3="-0.049659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.544855"
                                 y3="-0.331125"
                                 z3="-0.019106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.270505"
                                 y3="0.513176"
                                 z3="-0.421483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.852512"
                                 y3="1.063351"
                                 z3="-0.214899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.931807"
                                 y3="-0.860077"
                                 z3="-0.215565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.599992"
                                 y3="-1.278102"
                                 z3="-0.015459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.213667"
                                 y3="1.434101"
                                 z3="-0.411623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.71063"
                                 y3="0.927917"
                                 z3="-0.631136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.325577"
                                 y3="-1.979191"
                                 z3="0.39864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.830559"
                                 y3="-2.052671"
                                 z3="0.448274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.67582"
                                 y3="-1.125488"
                                 z3="-0.216646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.413957"
                                 y3="-3.129681"
                                 z3="1.163899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.541294"
                                 y3="2.761117"
                                 z3="-0.050735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.737504"
                                 y3="-3.171246"
                                 z3="-0.015204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.080228"
                                 y3="-1.256693"
                                 z3="-0.147108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.81612"
                                 y3="-3.259676"
                                 z3="1.238086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.653218"
                                 y3="-2.320891"
                                 z3="0.587824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.55443"
                                 y3="4.371999"
                                 z3="-0.253637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.14009"
                                 y3="2.537457"
                                 z3="-1.450555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.336336"
                                 y3="-2.322501"
                                 z3="0.155741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.415534"
                                 y3="2.500487"
                                 z3="-0.558267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.45034"
                                 y3="0.108975"
                                 z3="0.136446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.146682"
                                 y3="0.423405"
                                 z3="-1.512965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.790735"
                                 y3="2.018902"
                                 z3="-0.774487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.338523"
                                 y3="0.638993"
                                 z3="0.231856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.248502"
                                 y3="-0.324722"
                                 z3="-0.830977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.747105"
                                 y3="-3.852703"
                                 z3="1.64488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.092366"
                                 y3="3.599686"
                                 z3="0.414079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.76509"
                                 y3="1.855199"
                                 z3="0.536615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.07615"
                                 y3="-3.569339"
                                 z3="-0.807687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.272184"
                                 y3="-3.345312"
                                 z3="0.973215">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.719155"
                                 y3="-3.665189"
                                 z3="-0.061218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.712253"
                                 y3="-0.533627"
                                 z3="-0.673447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.257445"
                                 y3="-4.091151"
                                 z3="1.798745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.208758"
                                 y3="4.470092"
                                 z3="-1.299767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.309346"
                                 y3="4.542809"
                                 z3="0.410052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.339193"
                                 y3="5.119647"
                                 z3="-0.05521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.742731"
                                 y3="-2.424548"
                                 z3="0.643267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.854419"
                                 y3="3.050627"
                                 z3="-3.329686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 20 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.21699999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N4O4/c1-12-9-15(20-21-22(2)11-17(23)24)14(10-16(12)26-3)19-18(25)13-7-5-4-6-8-13/h4-10,19,23H,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,21,24,22,23,18,19,14,13,20,10,17,9,11,12,26,16,5,6,8,7,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1,25.1/rA:46OO1OO1NN2NN2C3C3C3C3C3C3CC3C3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s5;;s6s9;s1s10;s9s12;s10s11;s10;s2s5;s16;s17;s17;s7;s1;s18;s19;s22s23;s7;s3s4s20;s13;s14;s5;s15;s15;s15;s18;s19;s20;s20;s21;s21;s21;s22;s23;s25;s25;s25;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.441773 2.134232 6.604755 6.309934 2.927029 9.255835 8.657247 9.189548 2.624734 5.902940 1.779146 0.000000 2.133628 3.977295 9.555912 9.885124 4.919719 6.555164 8.438324 7.061661 4.185134 4.105344 5.172792 2.776967 2.838386 5.092657 4.788319 4.833115 6.226310 7.204918 6.797201 9.189027 1.106298 8.503599 8.158983 8.927930 9.209457 9.475249 2.347286 6.110762 5.908511 4.552639 5.845454 4.889686 7.108397 6.325005 10.211526 8.833761 0.000000 2.133905 3.914900 9.995161 10.243455 4.926271 6.544440 8.405770 7.049752 4.184298 4.102818 5.167469 2.775869 2.836734 5.087340 4.785766 4.830717 6.260188 7.390409 6.692334 9.206542 1.106252 8.682179 8.093092 8.992261 9.184675 9.768491 2.337074 6.103495 5.910543 4.888565 5.842538 4.549072 7.409346 6.077863 10.138157 8.761230 1.805611 0.000000 2.050377 5.406113 10.942361 11.417896 6.272137 7.531881 9.569782 8.215820 5.342522 4.437016 6.110126 3.329729 3.928035 5.692365 4.628337 6.292284 7.736793 8.772106 8.242280 10.465779 1.099880 10.091389 9.631931 10.479242 10.197612 10.903636 3.646004 6.600704 7.235057 4.359696 5.729116 4.358382 8.673800 7.661003 11.430102 10.139748 1.807171 1.807235 0.000000 9.815693 5.812562 4.735659 2.645171 4.977561 6.293530 5.113333 5.061001 6.294487 9.047056 6.771761 8.662332 7.379439 8.170724 10.524941 4.741514 3.445274 2.169338 3.923965 3.994518 9.833017 1.095132 3.447949 2.188287 6.444292 3.536545 7.319169 8.676407 4.385518 10.933306 10.809180 11.149630 2.477605 5.018268 4.570670 3.310919 9.298904 9.557049 10.908519 0.000000 9.779370 4.923219 8.650344 6.884580 5.826285 8.393473 7.993743 7.406306 7.149060 9.942593 8.243496 9.031120 7.630794 9.551527 11.421815 4.677633 3.445134 3.918991 2.173914 7.302008 9.222025 3.442659 1.095653 2.181006 9.463060 7.466249 7.021790 10.386520 5.907482 11.815011 12.038280 11.709139 5.013708 2.526329 7.900866 6.259327 8.747262 8.601880 10.157433 4.355979 0.000000 8.191818 7.743650 2.797819 4.752957 5.393624 2.793707 2.138088 2.856631 5.269434 6.040891 4.126943 6.835969 6.525354 4.660368 6.930600 6.670193 6.944949 6.210480 8.287888 3.149825 9.192696 7.008064 8.899610 8.332686 1.106119 3.514330 7.398332 4.191021 4.597870 7.537423 6.502167 7.738868 5.231688 8.961382 3.465555 4.092040 9.123323 9.291169 10.141842 6.760987 9.964312 0.000000 7.881523 7.562646 4.173818 5.621081 5.257748 2.544725 2.112565 2.751759 5.046373 5.711407 3.857272 6.534890 6.269857 4.332931 6.582201 6.552842 6.934047 6.436890 8.176293 3.393066 8.904834 7.294725 8.864755 8.471659 1.102619 4.402488 7.162809 3.841500 4.506757 7.398782 6.149704 7.184880 5.636985 8.731461 3.530035 4.085513 9.026552 8.845546 9.841715 7.222232 9.865562 1.788072 0.000000 9.358056 8.343316 3.238480 4.617716 6.028862 3.744045 2.097409 3.373013 6.166842 7.267904 5.163915 7.972844 7.513317 5.868459 8.222061 7.185185 7.206738 6.388610 8.407898 2.647211 10.279433 6.941140 8.832940 8.170548 1.101909 3.443533 8.302986 5.451650 5.092506 8.956454 7.808191 8.894154 5.574030 9.141103 2.367304 3.611102 10.265994 10.207876 11.269146 6.612054 9.838299 1.802422 1.807455 0.000000 10.817164 6.162312 7.235741 5.118091 6.197656 8.167388 7.187002 6.972155 7.611180 10.489461 8.401762 9.837777 8.446851 9.809131 12.001775 5.440932 3.934642 3.439905 3.442239 6.133675 10.527415 2.180022 2.182448 1.095837 8.597440 5.981582 8.094407 10.467735 5.889398 12.414440 12.440865 12.470414 4.335009 4.359803 6.585466 5.214783 9.991308 10.062564 11.550338 2.524124 2.513716 9.051867 9.231798 8.763212 0.000000 9.726884 7.915469 0.996138 2.412131 5.963601 4.989904 3.759280 4.300161 6.461408 8.103138 5.983842 8.428773 7.711847 6.924588 9.227574 6.752372 6.431557 5.211800 7.653922 3.306567 10.360251 5.494035 7.849162 6.887363 4.061779 1.968778 8.243946 6.877189 5.142663 9.551052 9.073709 10.149420 4.243073 8.580701 3.791288 4.047878 9.910460 10.498165 11.370630 4.832601 8.903610 3.624220 5.120709 4.159200 7.355559 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2408703 0.1381640 0.0920751</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 290 290 291 291 291 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 15970 LenP2D= 48721.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 300 RedAO= T EigKep= 2.85D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 289 289 290 291 291 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.70544485102</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.96495161923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.740493231786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.09048742301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125535803773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.98398610673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.893498683727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07865820134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094672094605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14891852248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070260321140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.18936594789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040447425405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.19546608906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006100141179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.19583603727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000369948206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.19590635234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070315069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.19591548877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009136432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.19599328965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077800880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.19600274291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009453256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.19599533272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007410191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.19600394067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008607951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.19600427337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.19600428785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.19600428837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.19600428838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.19600428844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1216.19600429</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.212435471083e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.464886225758e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.723715483581e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      292242 IEndB=      292242 NGot=   939524096 MDV=   939338795</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338795 LenY=   939248354</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.46000538e-01 1.30782697e+00 -1.46869657e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018640439 -0.010938714 0.034183323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026860691 -0.030646567 0.017501795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010465117 -0.019383028 -0.022331781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027006803 0.005370058 0.028420390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004513028 0.003680766 -0.000937803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006244183 -0.023381229 -0.053839673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007365726 0.013010582 -0.002846644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039298169 0.044917094 0.052317872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027913035 -0.033383763 0.005237632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017313942 0.015207395 -0.001298008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025622797 0.005933209 -0.005835882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023053808 0.011576692 -0.012330713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026012542 -0.010869773 0.006222490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001456750 -0.001352301 0.000351688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006503200 0.004524005 0.004645170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010099845 0.025332823 -0.009277825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006004447 0.012702664 -0.003523862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009694137 0.009212076 -0.011136296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003036826 -0.011363351 0.010610428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018239240 -0.003512527 -0.002768904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006413892 -0.009770413 -0.007905754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005628411 0.006229792 -0.007653902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003455545 -0.006582849 0.005705181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014427668 -0.000657311 -0.002175039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000255539 0.001017018 -0.004939093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005575177 0.014386313 -0.000769230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010592733 -0.004936498 0.000964832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000349796 0.004363998 -0.001048359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007198787 0.002376241 0.000510478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008175662 -0.002149495 -0.004227572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000269654 0.005415998 -0.002436598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004167465 -0.005223933 0.002613558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006067741 0.002507754 -0.002769763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007114946 -0.001119353 0.001534985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002740946 0.004346548 0.001423821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000953930 0.002799107 0.007720127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004211613 0.003685819 -0.008783007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005070683 -0.005391500 -0.006731871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002893188 -0.002020904 0.004631279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002877973 0.003239901 -0.004997645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003054065 -0.003950993 0.003642290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005130790 -0.006316783 -0.009094960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003656049 -0.004455416 -0.002739414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003990978 0.005238015 0.001042620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006530333 -0.000563535 -0.001085026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008377521 -0.009103632 0.004204665</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053839673</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013547512</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25300703859</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25318580290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178764312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25318777185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001968948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25330990497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122133121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25331040905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000504080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25330695184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003457209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25331827755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011325705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25331907368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000796133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25331911378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25331911434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25331911440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25331911448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1216.25331911</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.210561718625e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.371879968657e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.678681543490e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      292242 IEndB=      292242 NGot=   939524096 MDV=   939338795</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338795 LenY=   939248354</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="300">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                     <array dataType="xsd:string" dictRef="x:label" size="300">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="300">-18.836898 -18.793361 -18.790918 -18.733479 -14.076607 -14.068148 -14.030203 -14.027758 -10.062575 -10.001704 -9.976165 -9.960125 -9.954184 -9.944042 -9.934601 -9.934378 -9.920521 -9.913502 -9.911925 -9.909988 -9.908343 -9.908092 -9.907472 -9.900221 -9.894218 -9.882453 -1.043593 -0.985575 -0.965643 -0.963524 -0.944142 -0.870634 -0.847725 -0.781894 -0.772708 -0.725260 -0.704786 -0.696862 -0.681748 -0.678158 -0.663722 -0.635585 -0.623535 -0.600305 -0.578622 -0.558610 -0.553786 -0.546897 -0.522922 -0.515958 -0.501718 -0.475076 -0.473144 -0.464872 -0.454079 -0.439852 -0.434005 -0.427497 -0.422958 -0.417904 -0.408839 -0.404419 -0.400752 -0.392652 -0.386242 -0.379755 -0.377352 -0.374028 -0.371925 -0.365662 -0.363155 -0.360516 -0.357158 -0.352884 -0.352202 -0.336673 -0.328413 -0.323866 -0.315462 -0.313131 -0.309153 -0.302278 -0.301304 -0.288539 -0.279119 -0.267567 -0.255436 -0.232383 -0.229161 -0.223089 -0.209206 -0.198668 -0.195575 -0.170478 -0.089714 -0.078013 -0.065977 -0.041753 -0.024763 -0.000469 0.014844 0.020816 0.047650 0.066344 0.074825 0.086680 0.090010 0.097033 0.100607 0.106494 0.113097 0.117049 0.119818 0.122624 0.126576 0.133002 0.137355 0.143797 0.147686 0.150567 0.159431 0.165998 0.167414 0.174280 0.174676 0.178847 0.181761 0.187031 0.189052 0.190684 0.196058 0.198081 0.211393 0.222658 0.223197 0.227339 0.233406 0.239114 0.246992 0.249070 0.255930 0.259891 0.262873 0.265483 0.267253 0.271254 0.282694 0.285316 0.290793 0.292671 0.295993 0.307372 0.310792 0.314171 0.318068 0.319916 0.328364 0.335101 0.336978 0.345093 0.352561 0.356069 0.356525 0.366327 0.368495 0.372001 0.377809 0.383103 0.386194 0.389596 0.396352 0.399353 0.402141 0.408038 0.408203 0.414048 0.423922 0.428851 0.435141 0.444128 0.446221 0.450372 0.454910 0.457804 0.464087 0.477298 0.487081 0.491789 0.508147 0.516600 0.523188 0.526469 0.536711 0.541872 0.560405 0.567913 0.577342 0.587546 0.602545 0.606920 0.618863 0.620913 0.625845 0.631630 0.637650 0.647788 0.655688 0.675671 0.677062 0.697287 0.707228 0.713186 0.723894 0.741535 0.746124 0.757353 0.762709 0.784625 0.802285 0.809628 0.813723 0.836127 0.839196 0.850603 0.863606 0.876028 0.879885 0.897867 0.903440 0.921180 0.924762 0.948327 0.964942 0.990328 0.993875 0.996290 1.007887 1.040093 1.049602 1.051446 1.058943 1.069160 1.077348 1.086176 1.091167 1.104837 1.108911 1.111190 1.131786 1.136201 1.152541 1.163649 1.176642 1.183301 1.196550 1.217411 1.225578 1.262103 1.266850 1.298874 1.331268 1.347728 1.350001 1.385546 1.400696 1.433766 1.487739 1.501434 1.506961 1.528321 1.560712 1.683068 1.742125 1.816005 22.275435 22.326056 22.334510 22.504874 22.521452 22.528897 22.564527 22.571276 22.580023 22.609898 22.627638 22.647285 22.671886 22.684140 22.696010 22.733813 22.780612 22.805814 31.366612 31.493017 31.541186 31.572577 41.418480 41.515356 41.563228 41.575320</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="300">29.116139 29.116856 29.116319 29.117385 22.047353 22.047089 22.045234 22.043257 15.957958 15.956770 15.956116 15.955267 15.955707 15.958135 15.953966 15.957383 15.953576 15.954015 15.956047 15.955791 15.955325 15.954774 15.954546 15.953535 15.952224 15.956109 2.510868 2.065012 2.538614 2.855498 2.441195 1.968528 2.137682 1.526328 1.607287 1.730480 1.618150 1.654072 1.631339 1.618498 1.708353 1.651989 1.627424 1.889521 1.685909 1.646641 1.543780 1.476829 1.585219 1.512147 1.496372 1.360822 1.321901 1.623480 1.606957 2.030493 1.575008 1.617357 1.573608 1.486682 1.181042 1.379491 1.346989 1.340313 1.320989 1.428511 1.365610 1.236822 1.567463 1.364135 1.521461 1.378205 1.665364 1.535804 1.646628 1.750084 1.119826 1.467188 1.353563 1.312103 1.621096 1.470354 2.349019 1.613375 2.148921 2.146202 1.779700 1.239762 1.320416 1.825531 2.135372 1.533850 2.229646 1.815107 1.963819 2.284851 1.812622 1.378823 1.510256 1.839768 1.568243 1.946448 1.924371 1.457600 2.061309 1.560650 1.449310 1.481621 1.404212 1.748923 1.530730 1.317829 1.719255 1.481628 1.617303 1.575420 1.215548 1.525913 1.338928 1.344594 1.465601 1.476394 1.586137 1.439525 1.207772 1.716595 1.710567 1.517709 1.401362 1.245851 1.708342 2.018800 1.367817 1.779725 1.366065 1.771743 1.188374 1.456089 1.492598 1.440559 1.197964 1.883601 1.369208 1.401089 1.826953 1.587475 1.682918 1.525132 1.803986 1.550429 1.751756 1.607551 1.861747 1.889624 1.904379 1.609662 1.557047 2.001110 1.716983 1.736922 1.547043 1.561141 2.210073 1.852271 1.829712 1.778384 1.811070 1.806015 1.593625 1.889709 1.957989 2.020752 1.842835 2.165340 1.869798 2.142086 2.076783 2.035360 2.333118 2.331254 2.027676 2.064828 2.042722 2.008586 2.557829 2.211829 2.267016 1.905005 2.143266 1.740203 2.174001 2.458950 2.400955 1.942790 2.350446 2.361730 2.423923 2.099455 2.444792 2.237831 2.239699 2.887785 2.760620 2.307814 2.940219 2.113977 2.422297 2.705130 2.229768 2.246245 2.185241 2.510660 2.561606 2.432381 2.542357 2.481845 2.766805 2.600456 2.413468 2.607221 2.603826 2.705746 2.776194 2.665919 2.768555 2.783159 2.996496 2.615590 3.033303 2.763429 2.800784 2.816450 2.863265 2.880428 2.907463 2.843346 2.816813 2.845829 2.705194 2.844927 2.508803 2.740839 2.623734 2.563715 2.825208 2.789545 2.919231 2.795859 2.861842 2.862794 2.856354 2.764907 2.910555 2.824568 2.970274 2.945663 2.762112 3.039131 2.909114 2.810181 2.906129 3.003019 2.833937 3.186640 3.156772 3.355223 3.445177 3.772080 3.380155 4.161734 4.713224 5.207365 5.012672 5.392067 57.411485 57.407631 57.409906 57.408835 57.390503 57.390050 57.404725 57.413244 57.392459 57.402255 57.410409 57.396085 57.390392 57.397726 57.393761 57.398793 57.381790 57.384418 80.105862 80.062304 80.068622 80.049242 105.855336 105.841735 105.842519 105.842379</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.210561718625D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT32041.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T15:11:03.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.264784 -0.249056 -0.409719 -0.216442 -0.496972 -0.167426 -0.070683 0.039181 0.340563 0.403402 0.123393 0.152917 -0.502949 -0.574280 -0.826367 0.130156 0.260094 -0.404843 -0.364840 -0.464991 -0.526223 -0.267077 -0.226085 -0.234336 -0.628451 0.218585 0.334878 0.249480 0.338713 0.223252 0.222813 0.251692 0.249350 0.278125 0.254579 0.294224 0.208820 0.225084 0.233815 0.240616 0.240109 0.242837 0.271750 0.218830 0.240260 0.408005</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-14.06815 -14.03020 -14.02776 -10.06257 -10.00170 -9.97616 -9.96012 -9.95418 -9.94404 -9.93460 -9.93438 -9.92052 -9.91350 -9.91192 -9.90999 -9.90834 -9.90809 -9.90747 -9.90022 -9.89422 -9.88245 -1.04359 -0.98558 -0.96564 -0.96352 -0.94414 -0.87063 -0.84772 -0.78189 -0.77271 -0.72526 -0.70479 -0.69686 -0.68175 -0.67816 -0.66372 -0.63558 -0.62354 -0.60030 -0.57862 -0.55861 -0.55379 -0.54690 -0.52292 -0.51596 -0.50172 -0.47508 -0.47314 -0.46487 -0.45408 -0.43985 -0.43401 -0.42750 -0.42296 -0.41790 -0.40884 -0.40442 -0.40075 -0.39265 -0.38624 -0.37976 -0.37735 -0.37403 -0.37193 -0.36566 -0.36315 -0.36052 -0.35716 -0.35288 -0.35220 -0.33667 -0.32841 -0.32387 -0.31546 -0.31313 -0.30915 -0.30228 -0.30130 -0.28854 -0.27912 -0.26757 -0.25544 -0.23238 -0.22916 -0.22309 -0.20921 -0.19867 -0.19557 -0.17048</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="206">-0.08971 -0.07801 -0.06598 -0.04175 -0.02476 -0.00047 0.01484 0.02082 0.04765 0.06634 0.07483 0.08668 0.09001 0.09703 0.10061 0.10649 0.11310 0.11705 0.11982 0.12262 0.12658 0.13300 0.13735 0.14380 0.14769 0.15057 0.15943 0.16600 0.16741 0.17428 0.17468 0.17885 0.18176 0.18703 0.18905 0.19068 0.19606 0.19808 0.21139 0.22266 0.22320 0.22734 0.23341 0.23911 0.24699 0.24907 0.25593 0.25989 0.26287 0.26548 0.26725 0.27125 0.28269 0.28532 0.29079 0.29267 0.29599 0.30737 0.31079 0.31417 0.31807 0.31992 0.32836 0.33510 0.33698 0.34509 0.35256 0.35607 0.35653 0.36633 0.36850 0.37200 0.37781 0.38310 0.38619 0.38960 0.39635 0.39935 0.40214 0.40804 0.40820 0.41405 0.42392 0.42885 0.43514 0.44413 0.44622 0.45037 0.45491 0.45780 0.46409 0.47730 0.48708 0.49179 0.50815 0.51660 0.52319 0.52647 0.53671 0.54187 0.56040 0.56791 0.57734 0.58755 0.60255 0.60692 0.61886 0.62091 0.62584 0.63163 0.63765 0.64779 0.65569 0.67567 0.67706 0.69729 0.70723 0.71319 0.72389 0.74153 0.74612 0.75735 0.76271 0.78463 0.80228 0.80963 0.81372 0.83613 0.83920 0.85060 0.86361 0.87603 0.87989 0.89787 0.90344 0.92118 0.92476 0.94833 0.96494 0.99033 0.99388 0.99629 1.00789 1.04009 1.04960 1.05145 1.05894 1.06916 1.07735 1.08618 1.09117 1.10484 1.10891 1.11119 1.13179 1.13620 1.15254 1.16365 1.17664 1.18330 1.19655 1.21741 1.22558 1.26210 1.26685 1.29887 1.33127 1.34773 1.35000 1.38555 1.40070 1.43377 1.48774 1.50143 1.50696 1.52832 1.56071 1.68307 1.74213 1.81601 22.27543 22.32606 22.33451 22.50487 22.52145 22.52890 22.56453 22.57128 22.58002 22.60990 22.62764 22.64728 22.67189 22.68414 22.69601 22.73381 22.78061 22.80581 31.36661 31.49302 31.54119 31.57258 41.41848 41.51536 41.56323 41.57532</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="300">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="300">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="300">-18.83690 -18.79336 -18.79092 -18.73348 -14.07661 -14.06815 -14.03020 -14.02776 -10.06257 -10.00170 -9.97616 -9.96012 -9.95418 -9.94404 -9.93460 -9.93438 -9.92052 -9.91350 -9.91192 -9.90999 -9.90834 -9.90809 -9.90747 -9.90022 -9.89422 -9.88245 -1.04359 -0.98558 -0.96564 -0.96352 -0.94414 -0.87063 -0.84772 -0.78189 -0.77271 -0.72526 -0.70479 -0.69686 -0.68175 -0.67816 -0.66372 -0.63558 -0.62354 -0.60030 -0.57862 -0.55861 -0.55379 -0.54690 -0.52292 -0.51596 -0.50172 -0.47508 -0.47314 -0.46487 -0.45408 -0.43985 -0.43401 -0.42750 -0.42296 -0.41790 -0.40884 -0.40442 -0.40075 -0.39265 -0.38624 -0.37976 -0.37735 -0.37403 -0.37193 -0.36566 -0.36315 -0.36052 -0.35716 -0.35288 -0.35220 -0.33667 -0.32841 -0.32387 -0.31546 -0.31313 -0.30915 -0.30228 -0.30130 -0.28854 -0.27912 -0.26757 -0.25544 -0.23238 -0.22916 -0.22309 -0.20921 -0.19867 -0.19557 -0.17048 -0.08971 -0.07801 -0.06598 -0.04175 -0.02476 -0.00047 0.01484 0.02082 0.04765 0.06634 0.07483 0.08668 0.09001 0.09703 0.10061 0.10649 0.11310 0.11705 0.11982 0.12262 0.12658 0.13300 0.13735 0.14380 0.14769 0.15057 0.15943 0.16600 0.16741 0.17428 0.17468 0.17885 0.18176 0.18703 0.18905 0.19068 0.19606 0.19808 0.21139 0.22266 0.22320 0.22734 0.23341 0.23911 0.24699 0.24907 0.25593 0.25989 0.26287 0.26548 0.26725 0.27125 0.28269 0.28532 0.29079 0.29267 0.29599 0.30737 0.31079 0.31417 0.31807 0.31992 0.32836 0.33510 0.33698 0.34509 0.35256 0.35607 0.35653 0.36633 0.36850 0.37200 0.37781 0.38310 0.38619 0.38960 0.39635 0.39935 0.40214 0.40804 0.40820 0.41405 0.42392 0.42885 0.43514 0.44413 0.44622 0.45037 0.45491 0.45780 0.46409 0.47730 0.48708 0.49179 0.50815 0.51660 0.52319 0.52647 0.53671 0.54187 0.56040 0.56791 0.57734 0.58755 0.60255 0.60692 0.61886 0.62091 0.62584 0.63163 0.63765 0.64779 0.65569 0.67567 0.67706 0.69729 0.70723 0.71319 0.72389 0.74153 0.74612 0.75735 0.76271 0.78463 0.80228 0.80963 0.81372 0.83613 0.83920 0.85060 0.86361 0.87603 0.87989 0.89787 0.90344 0.92118 0.92476 0.94833 0.96494 0.99033 0.99388 0.99629 1.00789 1.04009 1.04960 1.05145 1.05894 1.06916 1.07735 1.08618 1.09117 1.10484 1.10891 1.11119 1.13179 1.13620 1.15254 1.16365 1.17664 1.18330 1.19655 1.21741 1.22558 1.26210 1.26685 1.29887 1.33127 1.34773 1.35000 1.38555 1.40070 1.43377 1.48774 1.50143 1.50696 1.52832 1.56071 1.68307 1.74213 1.81601 22.27543 22.32606 22.33451 22.50487 22.52145 22.52890 22.56453 22.57128 22.58002 22.60990 22.62764 22.64728 22.67189 22.68414 22.69601 22.73381 22.78061 22.80581 31.36661 31.49302 31.54119 31.57258 41.41848 41.51536 41.56323 41.57532</array>
                        <matrix cols="300"
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                        z3="-3.32968633"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.21699999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20N4O4/c1-12-9-15(20-21-22(2)11-17(23)24)14(10-16(12)26-3)19-18(25)13-7-5-4-6-8-13/h4-10,19,23H,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,21,24,22,23,18,19,14,13,20,10,17,9,11,12,26,16,5,6,8,7,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1,25.1/rA:46OO1OO1NN2NN2C3C3C3C3C3C3CC3C3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s5;;s6s9;s1s10;s9s12;s10s11;s10;s2s5;s16;s17;s17;s7;s1;s18;s19;s22s23;s7;s3s4s20;s13;s14;s5;s15;s15;s15;s18;s19;s20;s20;s21;s21;s21;s22;s23;s25;s25;s25;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078843</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H20N4O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.01806"
                        y3="-1.74544"
                        z3="-0.2258"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.39069"
                        y3="-3.01744"
                        z3="0.58215"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.44015"
                        y3="3.22664"
                        z3="-2.44104"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.14915"
                        y3="1.84148"
                        z3="-1.69261"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.19246"
                        y3="-0.70755"
                        z3="0.15704"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.95543"
                        y3="2.16639"
                        z3="-0.23092"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.1132"
                        y3="3.03523"
                        z3="0.0020"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.32104"
                        y3="1.90397"
                        z3="-0.04966"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.54486"
                        y3="-0.33113"
                        z3="-0.01911"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.2705"
                        y3="0.51318"
                        z3="-0.42148"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.85251"
                        y3="1.06335"
                        z3="-0.2149"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.93181"
                        y3="-0.86008"
                        z3="-0.21557"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.59999"
                        y3="-1.2781"
                        z3="-0.01546"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.21367"
                        y3="1.4341"
                        z3="-0.41162"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.71063"
                        y3="0.92792"
                        z3="-0.63114"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.32558"
                        y3="-1.97919"
                        z3="0.39864"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.83056"
                        y3="-2.05267"
                        z3="0.44827"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.67582"
                        y3="-1.12549"
                        z3="-0.21665"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.41396"
                        y3="-3.12968"
                        z3="1.1639"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.54129"
                        y3="2.76112"
                        z3="-0.05074"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.7375"
                        y3="-3.17125"
                        z3="-0.0152"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.08023"
                        y3="-1.25669"
                        z3="-0.14711"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.81612"
                        y3="-3.25968"
                        z3="1.23809"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.65322"
                        y3="-2.32089"
                        z3="0.58782"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.55443"
                        y3="4.3720"
                        z3="-0.25364"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.14009"
                        y3="2.53746"
                        z3="-1.45056"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.33634"
                        y3="-2.3225"
                        z3="0.15574"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.41553"
                        y3="2.50049"
                        z3="-0.55827"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.45034"
                        y3="0.10898"
                        z3="0.13645"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.14668"
                        y3="0.42341"
                        z3="-1.51297"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.79074"
                        y3="2.0189"
                        z3="-0.77449"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.33852"
                        y3="0.63899"
                        z3="0.23186"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.2485"
                        y3="-0.32472"
                        z3="-0.83098"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.74711"
                        y3="-3.8527"
                        z3="1.64488"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.09237"
                        y3="3.59969"
                        z3="0.41408"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.76509"
                        y3="1.8552"
                        z3="0.53662"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.07615"
                        y3="-3.56934"
                        z3="-0.80769"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.27218"
                        y3="-3.34531"
                        z3="0.97322"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.71916"
                        y3="-3.66519"
                        z3="-0.06122"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.71225"
                        y3="-0.53363"
                        z3="-0.67345"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.25744"
                        y3="-4.09115"
                        z3="1.79875"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.20876"
                        y3="4.47009"
                        z3="-1.29977"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.30935"
                        y3="4.54281"
                        z3="0.41005"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.33919"
                        y3="5.11965"
                        z3="-0.05521"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.74273"
                        y3="-2.42455"
                        z3="0.64327"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.85442"
                        y3="3.05063"
                        z3="-3.32969"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <formula concise="C 18 H 20 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.21699999999976</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20N4O4/c1-12-9-15(20-21-22(2)11-17(23)24)14(10-16(12)26-3)19-18(25)13-7-5-4-6-8-13/h4-10,19,23H,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,21,24,22,23,18,19,14,13,20,10,17,9,11,12,26,16,5,6,8,7,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1,25.1/rA:46OO1OO1NN2NN2C3C3C3C3C3C3CC3C3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s5;;s6s9;s1s10;s9s12;s10s11;s10;s2s5;s16;s17;s17;s7;s1;s18;s19;s22s23;s7;s3s4s20;s13;s14;s5;s15;s15;s15;s18;s19;s20;s20;s21;s21;s21;s22;s23;s25;s25;s25;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11845.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000078843-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078843</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000157 0.000036 0.149658 0.024912</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.716876e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2266.3833559400</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">704</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.018058"
                                 y3="-1.745444"
                                 z3="-0.225804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.390688"
                                 y3="-3.017442"
                                 z3="0.582151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.440154"
                                 y3="3.226645"
                                 z3="-2.441039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.149151"
                                 y3="1.841484"
                                 z3="-1.692611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.192455"
                                 y3="-0.707547"
                                 z3="0.157036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.955426"
                                 y3="2.166391"
                                 z3="-0.23092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.1132"
                                 y3="3.035233"
                                 z3="0.001995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.321043"
                                 y3="1.903973"
                                 z3="-0.049659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.544855"
                                 y3="-0.331125"
                                 z3="-0.019106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.270505"
                                 y3="0.513176"
                                 z3="-0.421483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.852512"
                                 y3="1.063351"
                                 z3="-0.214899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.931807"
                                 y3="-0.860077"
                                 z3="-0.215565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.599992"
                                 y3="-1.278102"
                                 z3="-0.015459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.213667"
                                 y3="1.434101"
                                 z3="-0.411623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.71063"
                                 y3="0.927917"
                                 z3="-0.631136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.325577"
                                 y3="-1.979191"
                                 z3="0.39864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.830559"
                                 y3="-2.052671"
                                 z3="0.448274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.67582"
                                 y3="-1.125488"
                                 z3="-0.216646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.413957"
                                 y3="-3.129681"
                                 z3="1.163899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.541294"
                                 y3="2.761117"
                                 z3="-0.050735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.737504"
                                 y3="-3.171246"
                                 z3="-0.015204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.080228"
                                 y3="-1.256693"
                                 z3="-0.147108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.81612"
                                 y3="-3.259676"
                                 z3="1.238086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.653218"
                                 y3="-2.320891"
                                 z3="0.587824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.55443"
                                 y3="4.371999"
                                 z3="-0.253637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.14009"
                                 y3="2.537457"
                                 z3="-1.450555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.336336"
                                 y3="-2.322501"
                                 z3="0.155741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.415534"
                                 y3="2.500487"
                                 z3="-0.558267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.45034"
                                 y3="0.108975"
                                 z3="0.136446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.146682"
                                 y3="0.423405"
                                 z3="-1.512965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.790735"
                                 y3="2.018902"
                                 z3="-0.774487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.338523"
                                 y3="0.638993"
                                 z3="0.231856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.248502"
                                 y3="-0.324722"
                                 z3="-0.830977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.747105"
                                 y3="-3.852703"
                                 z3="1.64488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.092366"
                                 y3="3.599686"
                                 z3="0.414079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.76509"
                                 y3="1.855199"
                                 z3="0.536615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.07615"
                                 y3="-3.569339"
                                 z3="-0.807687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.272184"
                                 y3="-3.345312"
                                 z3="0.973215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.719155"
                                 y3="-3.665189"
                                 z3="-0.061218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.712253"
                                 y3="-0.533627"
                                 z3="-0.673447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.257445"
                                 y3="-4.091151"
                                 z3="1.798745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.208758"
                                 y3="4.470092"
                                 z3="-1.299767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.309346"
                                 y3="4.542809"
                                 z3="0.410052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.339193"
                                 y3="5.119647"
                                 z3="-0.05521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.742731"
                                 y3="-2.424548"
                                 z3="0.643267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.854419"
                                 y3="3.050627"
                                 z3="-3.329686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 20 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.21699999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N4O4/c1-12-9-15(20-21-22(2)11-17(23)24)14(10-16(12)26-3)19-18(25)13-7-5-4-6-8-13/h4-10,19,23H,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,21,24,22,23,18,19,14,13,20,10,17,9,11,12,26,16,5,6,8,7,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1,25.1/rA:46OO1OO1NN2NN2C3C3C3C3C3C3CC3C3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s5;;s6s9;s1s10;s9s12;s10s11;s10;s2s5;s16;s17;s17;s7;s1;s18;s19;s22s23;s7;s3s4s20;s13;s14;s5;s15;s15;s15;s18;s19;s20;s20;s21;s21;s21;s22;s23;s25;s25;s25;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 4.866551 0.000000 9.233302 7.492794 0.000000 9.952653 7.028075 2.323679 0.000000 4.950782 2.357039 5.399860 5.363608 0.000000 5.639810 5.277512 4.187926 5.319663 2.998692 0.000000 7.778116 6.263636 2.786729 3.676102 3.967011 2.255737 0.000000 6.469565 5.012591 3.458148 4.166246 2.669539 1.315710 1.382002 0.000000 3.755817 2.984947 5.865474 6.320012 1.414816 2.574855 4.289297 2.911730 0.000000 2.387151 5.340929 7.514949 8.618049 4.295968 3.709337 5.960234 4.811952 2.881652 0.000000 4.232036 4.407390 5.297407 6.229694 2.455647 1.421871 3.568026 2.336299 1.441371 2.488385 0.000000 1.401400 4.222570 7.890242 8.647657 3.760964 4.244831 6.377528 5.074863 2.452739 1.429315 2.832498 0.000000 2.471780 2.874624 7.181870 7.622046 2.480226 3.823029 5.691481 4.319632 1.417777 2.482770 2.465949 1.410148 0.000000 3.660582 5.364050 6.268767 7.484516 3.746699 2.380873 4.632114 3.584128 2.460696 1.401823 1.424394 2.411932 2.808841 0.000000 2.791202 6.733477 8.659976 9.958746 5.809149 4.930107 7.169818 6.137742 4.394707 1.513250 3.882869 2.556136 3.862855 2.557192 0.000000 5.385072 1.274628 6.295708 5.795740 1.394205 4.384423 5.091378 3.908958 2.527677 5.292302 3.791776 4.444658 3.036768 4.983306 6.778459 0.000000 6.888565 2.425416 6.049042 5.012355 2.446786 5.101323 5.157571 4.263990 3.817798 6.675555 4.869744 5.921809 4.521591 6.192029 8.180377 1.507592 0.000000 7.718820 3.690669 4.893314 3.626582 2.922553 4.901287 4.449852 3.840637 4.299318 7.139931 5.029593 6.612955 5.281852 6.424607 8.644120 2.575078 1.419948 0.000000 7.686497 2.866542 7.307472 5.990244 3.697822 6.430135 6.406883 5.584862 4.990352 7.775981 6.138840 6.879153 5.473474 7.414886 9.257168 2.504113 1.418599 2.447706 0.000000 8.802474 6.510669 2.437314 2.475214 4.421333 3.551509 1.455119 2.379960 5.124410 7.182708 4.713267 7.418979 6.538299 5.916991 8.473000 5.251843 4.891494 3.892470 6.016066 0.000000 1.468324 4.390364 9.916474 10.339913 5.172712 6.545305 8.529444 7.165747 4.273091 3.736056 5.127852 2.455768 2.855337 4.867078 4.257873 5.217955 6.678733 7.693054 7.248131 9.390159 0.000000 9.111744 4.860159 5.296440 3.462951 4.318551 6.089527 5.219781 4.912309 5.702159 8.540636 6.370605 8.022138 6.681551 7.778897 10.043292 3.862285 2.459486 1.412237 2.829007 4.303534 9.024151 0.000000 9.081771 4.264524 7.582981 5.892515 4.873470 7.373455 6.961291 6.366877 6.236746 9.076458 7.275515 8.240240 6.831142 8.612258 10.573027 3.811588 2.454204 2.823347 1.410129 6.287781 8.645406 2.449583 0.000000 9.722485 5.091778 6.696777 4.772822 5.125330 7.229310 6.446936 6.084702 6.537862 9.417190 7.377126 8.745403 7.352579 8.774209 10.929317 4.345230 2.838806 2.446684 2.449550 5.540288 9.448408 1.414553 1.415942 0.000000 8.275053 7.496374 3.106850 4.625600 5.150561 2.672992 1.471229 2.487414 5.155713 6.180508 4.091702 6.892198 6.475396 4.780665 7.159273 6.388697 6.587683 5.892710 7.857637 2.565880 9.217481 6.642648 8.432456 7.893218 0.000000 9.295087 6.888773 1.394973 1.249469 4.921408 4.289342 2.542826 3.211049 5.676841 7.750717 5.350319 7.942302 7.040350 6.531998 9.033123 5.633925 5.137090 3.892974 6.283239 1.538856 9.833921 4.120486 6.425929 5.481614 3.388775 0.000000 2.769513 2.109577 7.768600 7.925700 2.684083 4.712385 6.374029 4.996692 2.150021 3.480698 3.440269 2.195923 1.090685 3.899188 4.750816 2.694929 4.185857 5.166548 4.922723 7.048197 2.552489 6.511525 6.316841 7.002897 7.303455 7.496040 0.000000 4.550444 6.395138 6.193643 7.677596 4.603409 2.504178 4.594483 3.817921 3.436300 2.167739 2.150883 3.417217 3.903522 1.095187 2.783119 5.914313 7.018965 7.097112 8.285385 5.984089 5.849024 8.394754 9.418237 9.469106 4.399542 6.616173 4.993565 0.000000 5.785626 3.268098 4.508066 4.475292 1.039383 2.518749 3.003406 1.809246 2.049070 4.770853 2.517420 4.501798 3.354338 3.934627 6.262380 2.108257 2.583593 2.569306 3.924327 3.382452 6.139753 3.888642 4.887729 4.875672 4.282099 3.956116 3.698380 4.598580 0.000000 2.763057 7.025696 9.080376 10.394585 6.286555 5.624125 7.862737 6.794469 4.896707 2.172425 4.531490 2.869886 4.209116 3.291966 1.105575 7.163577 8.579848 9.050749 9.647516 9.115039 4.141327 10.453611 10.972274 11.339414 7.879226 9.524560 4.984307 3.561585 6.807358 0.000000 3.881802 7.507712 8.484313 9.983775 6.296189 4.868001 7.021408 6.155681 4.911285 2.168622 4.090943 3.472251 4.650505 2.667385 1.103274 7.400692 8.726796 9.048808 9.878371 8.396273 5.350088 10.419167 11.144752 11.391481 6.787449 8.971377 5.625476 2.433157 6.590041 1.793783 0.000000 2.763805 6.990634 9.534437 10.730371 6.292291 5.614699 7.830899 6.784486 4.897281 2.172413 4.528130 2.870484 4.208685 3.288007 1.105659 7.161908 8.603824 9.196354 9.574838 9.134244 4.140317 10.596585 10.923777 11.388854 7.853906 9.812175 4.979331 3.554338 6.810190 1.768525 1.793585 0.000000 7.428834 4.026536 3.904003 3.007878 2.661014 4.102544 3.643083 3.048383 3.879270 6.585379 4.373170 6.233904 5.008183 5.753660 8.059580 2.819019 2.190198 1.096006 3.445969 3.196390 7.587652 2.165979 3.918214 3.432251 5.026170 3.061188 5.097595 6.335415 2.087435 8.455999 8.374073 8.706053 0.000000 7.328535 2.529271 8.203183 7.023705 3.983413 6.859431 7.109470 6.168017 5.099741 7.716371 6.370526 6.683346 5.318134 7.535832 9.146168 2.661560 2.163087 3.430086 1.094895 6.873752 6.728329 3.923513 2.190430 3.450987 8.524820 7.235763 4.607987 8.477601 4.433042 9.516772 9.856374 9.356781 4.339115 0.000000 9.734415 7.479726 2.952328 2.940444 5.422949 4.342232 2.098933 3.281879 6.094485 8.027240 5.592891 8.344156 7.508679 6.718452 9.258702 6.227297 5.791586 4.785248 6.804914 1.105862 10.360341 4.987506 6.946485 6.125331 2.735586 2.146501 8.038025 6.671316 4.386621 9.958025 9.100607 9.886383 4.202767 7.672203 0.000000 8.609489 5.805483 3.294370 2.623978 3.931771 3.811586 2.099295 2.513854 4.864613 7.226242 4.744897 7.265461 6.237505 6.068115 8.605889 4.546736 4.019030 3.075690 5.036448 1.102611 9.047573 3.446873 5.268650 4.583381 3.441773 2.134232 6.604755 6.309935 2.927029 9.255836 8.657247 9.189549 2.624734 5.902939 1.779146 0.000000 2.133629 3.977294 9.555912 9.885124 4.919719 6.555164 8.438324 7.061661 4.185134 4.105345 5.172792 2.776967 2.838386 5.092657 4.788320 4.833115 6.226310 7.204917 6.797201 9.189027 1.106299 8.503599 8.158983 8.927930 9.209457 9.475250 2.347286 6.110762 5.908510 4.552639 5.845455 4.889687 7.108397 6.325004 10.211526 8.833761 0.000000 2.133905 3.914900 9.995160 10.243455 4.926271 6.544440 8.405771 7.049752 4.184298 4.102818 5.167469 2.775869 2.836734 5.087339 4.785766 4.830717 6.260188 7.390409 6.692334 9.206543 1.106252 8.682179 8.093093 8.992261 9.184675 9.768492 2.337074 6.103495 5.910543 4.888564 5.842538 4.549072 7.409347 6.077863 10.138157 8.761230 1.805611 0.000000 2.050377 5.406113 10.942360 11.417896 6.272136 7.531881 9.569782 8.215820 5.342522 4.437016 6.110126 3.329728 3.928035 5.692364 4.628337 6.292284 7.736794 8.772106 8.242281 10.465779 1.099880 10.091389 9.631931 10.479242 10.197612 10.903637 3.646004 6.600704 7.235057 4.359696 5.729116 4.358382 8.673800 7.661003 11.430101 10.139749 1.807171 1.807235 0.000000 9.815693 5.812561 4.735658 2.645171 4.977561 6.293529 5.113332 5.061001 6.294487 9.047056 6.771761 8.662332 7.379439 8.170723 10.524941 4.741514 3.445274 2.169338 3.923965 3.994518 9.833017 1.095131 3.447950 2.188288 6.444292 3.536545 7.319169 8.676407 4.385518 10.933306 10.809180 11.149631 2.477605 5.018267 4.570670 3.310919 9.298903 9.557049 10.908519 0.000000 9.779371 4.923220 8.650344 6.884581 5.826285 8.393473 7.993744 7.406306 7.149060 9.942594 8.243496 9.031120 7.630794 9.551526 11.421816 4.677633 3.445134 3.918992 2.173914 7.302008 9.222025 3.442659 1.095654 2.181006 9.463060 7.466249 7.021790 10.386520 5.907482 11.815012 12.038280 11.709139 5.013709 2.526329 7.900866 6.259327 8.747261 8.601880 10.157433 4.355980 0.000000 8.191818 7.743650 2.797819 4.752957 5.393625 2.793707 2.138088 2.856632 5.269434 6.040891 4.126943 6.835969 6.525355 4.660368 6.930601 6.670194 6.944949 6.210480 8.287889 3.149825 9.192696 7.008065 8.899611 8.332687 1.106119 3.514331 7.398333 4.191021 4.597870 7.537423 6.502166 7.738868 5.231688 8.961382 3.465555 4.092041 9.123323 9.291169 10.141842 6.760987 9.964313 0.000000 7.881523 7.562647 4.173818 5.621080 5.257748 2.544725 2.112566 2.751759 5.046374 5.711407 3.857273 6.534891 6.269858 4.332932 6.582202 6.552842 6.934047 6.436890 8.176293 3.393066 8.904834 7.294725 8.864755 8.471660 1.102619 4.402488 7.162810 3.841500 4.506758 7.398782 6.149704 7.184881 5.636985 8.731461 3.530034 4.085514 9.026552 8.845546 9.841715 7.222232 9.865562 1.788072 0.000000 9.358056 8.343317 3.238480 4.617716 6.028863 3.744045 2.097410 3.373013 6.166843 7.267905 5.163915 7.972845 7.513318 5.868459 8.222062 7.185186 7.206739 6.388611 8.407898 2.647212 10.279434 6.941140 8.832940 8.170548 1.101909 3.443533 8.302986 5.451651 5.092507 8.956454 7.808191 8.894155 5.574030 9.141103 2.367304 3.611102 10.265994 10.207876 11.269146 6.612054 9.838300 1.802423 1.807454 0.000000 10.817164 6.162312 7.235741 5.118091 6.197656 8.167388 7.187002 6.972155 7.611180 10.489462 8.401762 9.837777 8.446851 9.809130 12.001775 5.440932 3.934642 3.439906 3.442239 6.133674 10.527415 2.180022 2.182448 1.095836 8.597439 5.981582 8.094407 10.467735 5.889398 12.414440 12.440865 12.470415 4.335009 4.359803 6.585466 5.214782 9.991308 10.062564 11.550339 2.524124 2.513716 9.051867 9.231798 8.763213 0.000000 9.726884 7.915469 0.996138 2.412130 5.963602 4.989904 3.759279 4.300161 6.461408 8.103138 5.983842 8.428773 7.711848 6.924588 9.227575 6.752372 6.431557 5.211799 7.653922 3.306567 10.360250 5.494035 7.849161 6.887363 4.061779 1.968777 8.243946 6.877189 5.142663 9.551052 9.073709 10.149421 4.243072 8.580700 3.791288 4.047877 9.910460 10.498165 11.370631 4.832601 8.903610 3.624220 5.120709 4.159200 7.355559 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H20N4O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.185747"
                                 y3="0.948279"
                                 z3="0.380455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.8242"
                                 y3="3.067947"
                                 z3="-0.028498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.987719"
                                 y3="-3.205092"
                                 z3="1.474905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.449631"
                                 y3="-1.437502"
                                 z3="1.103525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.267326"
                                 y3="0.781384"
                                 z3="-0.159471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.574986"
                                 y3="-2.184681"
                                 z3="-0.47564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.596631"
                                 y3="-2.646707"
                                 z3="-0.874338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.642507"
                                 y3="-1.694691"
                                 z3="-0.568979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.542571"
                                 y3="0.171598"
                                 z3="-0.099332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.098679"
                                 y3="-1.150764"
                                 z3="0.047608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.629893"
                                 y3="-1.259794"
                                 z3="-0.244398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.977661"
                                 y3="0.267408"
                                 z3="0.178312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.729596"
                                 y3="0.91963"
                                 z3="0.104417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.914226"
                                 y3="-1.870344"
                                 z3="-0.163063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.454066"
                                 y3="-1.818667"
                                 z3="0.129809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.045641"
                                 y3="2.137944"
                                 z3="-0.084608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.520466"
                                 y3="2.450484"
                                 z3="-0.091152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.510834"
                                 y3="1.532937"
                                 z3="0.348771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.917847"
                                 y3="3.742401"
                                 z3="-0.521806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.967022"
                                 y3="-2.17763"
                                 z3="-0.735161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.13029"
                                 y3="2.409083"
                                 z3="0.51812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.877068"
                                 y3="1.890182"
                                 z3="0.334943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.281951"
                                 y3="4.099241"
                                 z3="-0.540472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.265717"
                                 y3="3.172779"
                                 z3="-0.117668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.253632"
                                 y3="-4.075303"
                                 z3="-0.951655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.553667"
                                 y3="-2.202456"
                                 z3="0.687269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.631867"
                                 y3="2.002571"
                                 z3="0.189743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.948059"
                                 y3="-2.95912"
                                 z3="-0.276454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.49273"
                                 y3="0.091419"
                                 z3="-0.322509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.943524"
                                 y3="-1.609864"
                                 z3="1.098896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.363905"
                                 y3="-2.911634"
                                 z3="0.009356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.136459"
                                 y3="-1.433426"
                                 z3="-0.650198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.223453"
                                 y3="0.553918"
                                 z3="0.748975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.138711"
                                 y3="4.447853"
                                 z3="-0.82853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.629724"
                                 y3="-2.787985"
                                 z3="-1.376426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.037833"
                                 y3="-1.135241"
                                 z3="-1.08753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.521042"
                                 y3="2.704835"
                                 z3="1.392903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.717583"
                                 y3="2.881067"
                                 z3="-0.393306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.174602"
                                 y3="2.721926"
                                 z3="0.663987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.622741"
                                 y3="1.168631"
                                 z3="0.685157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.579605"
                                 y3="5.097175"
                                 z3="-0.881039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.948765"
                                 y3="-4.469731"
                                 z3="0.035757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.412397"
                                 y3="-4.214411"
                                 z3="-1.650755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.138915"
                                 y3="-4.62566"
                                 z3="-1.308846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.3253"
                                 y3="3.452072"
                                 z3="-0.129406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.388675"
                                 y3="-3.182976"
                                 z3="2.386517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 20 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.21699999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N4O4/c1-12-9-15(20-21-22(2)11-17(23)24)14(10-16(12)26-3)19-18(25)13-7-5-4-6-8-13/h4-10,19,23H,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,21,24,22,23,18,19,14,13,20,10,17,9,11,12,26,16,5,6,8,7,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1,25.1/rA:46OO1OO1NN2NN2C3C3C3C3C3C3CC3C3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s5;;s6s9;s1s10;s9s12;s10s11;s10;s2s5;s16;s17;s17;s7;s1;s18;s19;s22s23;s7;s3s4s20;s13;s14;s5;s15;s15;s15;s18;s19;s20;s20;s21;s21;s21;s22;s23;s25;s25;s25;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2408703 0.1381640 0.0920751</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 15970 LenP2D= 48721.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 300 RedAO= T EigKep= 2.85D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 289 289 289 291 291 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.75816392017</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.01636242665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.741801493521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.53189325201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.515530825353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1213.30848098738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.223412264628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14942999388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.840949006506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.10160132744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047828666444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.22148192654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119880599104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25065795524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029176028698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25272152756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002063572319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25300451556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000282987998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25310470820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100192640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25310685739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002149191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25331328005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206422660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25332240908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009129034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25331905013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003358951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25332296181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003911682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25332309440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25332310364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25332310430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25332310443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.25332310439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1216.25332310</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.210561569597e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.371879413577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.678681164935e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      292738 IEndB=      292738 NGot=   402653184 MDV=   402467387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402467387 LenY=   402376946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652420 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 1.34D+03 1.86D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 6.53D+02 3.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 1.83D+00 1.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.25D-03 2.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.68D-07 2.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.20D-11 2.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 2.65D-15 5.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.02D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 675 with 141 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 280.35 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">404.304 3.680 306.781 13.889 0.144 129.966</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">816.488 67.843 607.524 49.650 4.139 216.381</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8440.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T08:37:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.83691 -18.79336 -18.79092 -18.73348 -14.07661 -14.06815 -14.03020 -14.02776 -10.06257 -10.00170 -9.97617 -9.96013 -9.95419 -9.94404 -9.93461 -9.93438 -9.92052 -9.91350 -9.91193 -9.90999 -9.90834 -9.90810 -9.90747 -9.90023 -9.89423 -9.88246 -1.04359 -0.98558 -0.96564 -0.96352 -0.94414 -0.87064 -0.84773 -0.78189 -0.77271 -0.72526 -0.70479 -0.69686 -0.68175 -0.67816 -0.66372 -0.63559 -0.62354 -0.60031 -0.57862 -0.55861 -0.55379 -0.54690 -0.52292 -0.51596 -0.50172 -0.47508 -0.47314 -0.46487 -0.45408 -0.43985 -0.43401 -0.42750 -0.42296 -0.41791 -0.40884 -0.40442 -0.40075 -0.39265 -0.38624 -0.37976 -0.37735 -0.37403 -0.37193 -0.36566 -0.36316 -0.36052 -0.35716 -0.35289 -0.35220 -0.33667 -0.32841 -0.32387 -0.31546 -0.31313 -0.30916 -0.30228 -0.30131 -0.28854 -0.27912 -0.26757 -0.25544 -0.23239 -0.22916 -0.22309 -0.20921 -0.19867 -0.19558 -0.17048</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="206">-0.08972 -0.07801 -0.06598 -0.04175 -0.02477 -0.00048 0.01484 0.02081 0.04765 0.06634 0.07484 0.08668 0.09002 0.09703 0.10061 0.10649 0.11308 0.11704 0.11981 0.12262 0.12658 0.13300 0.13735 0.14380 0.14769 0.15057 0.15943 0.16600 0.16741 0.17428 0.17468 0.17885 0.18176 0.18703 0.18904 0.19067 0.19605 0.19807 0.21138 0.22265 0.22320 0.22733 0.23340 0.23908 0.24699 0.24904 0.25590 0.25989 0.26284 0.26546 0.26725 0.27125 0.28267 0.28531 0.29078 0.29266 0.29598 0.30733 0.31077 0.31416 0.31804 0.31993 0.32835 0.33510 0.33697 0.34509 0.35255 0.35602 0.35652 0.36633 0.36848 0.37201 0.37780 0.38309 0.38619 0.38959 0.39634 0.39938 0.40212 0.40802 0.40820 0.41405 0.42389 0.42885 0.43514 0.44412 0.44619 0.45036 0.45489 0.45780 0.46408 0.47730 0.48709 0.49179 0.50814 0.51662 0.52319 0.52647 0.53673 0.54189 0.56041 0.56791 0.57735 0.58753 0.60255 0.60693 0.61887 0.62091 0.62585 0.63163 0.63766 0.64779 0.65568 0.67566 0.67707 0.69728 0.70724 0.71318 0.72390 0.74153 0.74612 0.75735 0.76274 0.78463 0.80228 0.80962 0.81373 0.83614 0.83919 0.85060 0.86358 0.87603 0.87989 0.89785 0.90343 0.92115 0.92474 0.94831 0.96493 0.99031 0.99386 0.99629 1.00787 1.04009 1.04958 1.05144 1.05894 1.06910 1.07735 1.08617 1.09116 1.10480 1.10890 1.11118 1.13175 1.13621 1.15251 1.16364 1.17665 1.18328 1.19648 1.21744 1.22557 1.26209 1.26684 1.29887 1.33127 1.34772 1.35001 1.38553 1.40069 1.43376 1.48774 1.50142 1.50696 1.52834 1.56074 1.68306 1.74212 1.81602 22.27543 22.32605 22.33451 22.50487 22.52145 22.52890 22.56453 22.57127 22.58002 22.60990 22.62763 22.64728 22.67188 22.68414 22.69600 22.73380 22.78061 22.80581 31.36661 31.49301 31.54119 31.57258 41.41847 41.51536 41.56323 41.57532</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.256443 -0.281036 -0.401217 -0.237846 -0.469039 -0.095286 -0.040999 -0.116632 0.381806 0.414545 -0.024729 0.184021 -0.494023 -0.562600 -0.795954 0.106560 0.235247 -0.349939 -0.348464 -0.476003 -0.537363 -0.250300 -0.226180 -0.235150 -0.601277 0.229336 0.328191 0.252214 0.378152 0.237738 0.214635 0.238020 0.231038 0.271008 0.259062 0.292071 0.231098 0.232554 0.239564 0.267873 0.230178 0.259706 0.256063 0.210228 0.231082 0.388491</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.256443 -0.281036 -0.012726 -0.237846 -0.090887 -0.095286 -0.040999 -0.116632 0.381806 0.414545 -0.024729 0.184021 -0.165832 -0.310386 -0.105562 0.106560 0.235247 -0.118901 -0.077455 0.075130 0.165852 0.017574 0.003997 -0.004068 0.124719 0.229336</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.96850923e-01 -1.33622805e+00 -7.13199121e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.04304486e+02 3.68002300e+00 3.06781332e+02 1.38892786e+01 1.44402052e-01 1.29966309e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.4740 -2.6111 -2.3798 -0.0008 -0.0006 -0.0005 18.6052 26.6643 34.7093</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="132">18.4708 26.6184 34.6819 40.9800 51.5070 58.4758 71.0111 87.8849 102.5433 109.7435 128.6047 130.3207 139.9833 141.9235 153.7160 181.3353 209.0282 213.3829 226.7529 244.1737 259.7043 282.7076 291.7787 307.9578 320.3610 350.6339 372.7298 404.7822 406.7281 415.6998 434.4290 438.9940 465.8365 478.0108 488.3148 498.2331 542.5246 562.0605 588.3592 614.1424 630.8750 663.6624 670.3495 673.3919 692.9207 709.9096 727.3261 756.5067 768.4612 796.1430 798.0875 832.1071 861.6755 866.3375 900.2909 907.6383 912.6051 933.5169 939.9720 956.0498 972.7075 989.9970 992.6212 1005.1521 1008.6574 1021.8939 1049.2553 1055.8572 1068.5655 1069.0795 1086.6559 1103.2134 1113.3630 1127.3479 1161.8178 1172.9979 1173.2696 1187.2441 1190.2927 1197.4487 1251.3880 1264.0082 1291.5464 1300.9264 1309.3754 1318.1682 1333.5161 1340.1542 1351.6540 1383.9849 1385.1773 1395.9548 1404.9496 1420.4882 1433.4769 1435.4135 1444.9673 1445.7498 1456.1507 1466.7278 1466.8959 1471.7091 1478.0769 1482.6442 1501.3318 1524.7297 1560.0133 1589.4837 1607.9386 1608.6874 1629.4085 1654.0957 2971.7201 2981.5299 2986.6120 3015.2171 3058.9050 3063.7210 3075.5555 3087.6211 3090.2283 3116.3295 3127.4970 3128.8259 3134.8176 3146.5135 3149.1903 3159.8840 3169.2698 3186.3796 3204.7700 3510.5530</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">8.5926 5.8870 5.3005 4.5031 4.3301 8.5015 4.8077 4.7585 4.1609 1.4475 1.9501 2.0871 2.8895 2.8689 2.5462 2.7585 2.9378 3.8441 2.7124 2.3390 3.2940 3.6984 4.2865 5.9128 4.9888 6.2435 5.3306 4.7113 3.2545 4.9252 4.6053 2.5491 4.8884 3.1331 3.9626 4.3563 4.6668 4.5437 3.2995 6.3993 3.3303 1.8844 5.2822 6.1449 5.1170 1.6138 6.2415 3.1350 5.1414 2.3501 5.3613 5.5614 1.2970 3.9342 1.4811 1.4670 3.2005 1.1791 1.4751 2.3895 5.3520 3.2698 1.6806 1.5899 1.3335 2.5493 1.5236 2.2502 3.1817 2.0460 1.6996 1.3375 1.2632 2.8610 1.4716 1.2812 1.4237 2.8378 1.2652 2.4105 1.3727 4.0874 2.6643 3.1072 2.2985 1.4121 1.9764 1.6375 4.7143 7.8509 5.5054 1.7142 2.0222 1.1038 2.2165 1.1724 1.1007 1.3159 1.0459 1.3416 1.0786 1.1070 1.9355 1.1067 2.8314 2.7541 8.2986 4.3432 2.9426 5.9883 5.2664 8.8800 1.0320 1.0364 1.0351 1.0620 1.0969 1.1041 1.0972 1.0995 1.1002 1.1021 1.1010 1.0853 1.0883 1.0920 1.0915 1.0957 1.1010 1.0912 1.0827 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0017 0.0025 0.0038 0.0045 0.0068 0.0171 0.0143 0.0217 0.0258 0.0103 0.0190 0.0209 0.0334 0.0340 0.0354 0.0534 0.0756 0.1031 0.0822 0.0822 0.1309 0.1742 0.2150 0.3304 0.3017 0.4523 0.4363 0.4548 0.3172 0.5015 0.5121 0.2894 0.6250 0.4218 0.5567 0.6371 0.8093 0.8457 0.6730 1.4221 0.7809 0.4890 1.3985 1.6417 1.4476 0.4792 1.9453 1.0571 1.7889 0.8776 2.0120 2.2688 0.5674 1.7397 0.7073 0.7121 1.5705 0.6054 0.7679 1.2868 2.9835 1.8882 0.9756 0.9464 0.7994 1.5685 0.9883 1.4780 2.1405 1.3777 1.1824 0.9591 0.9226 2.1423 1.1703 1.0386 1.1547 2.3568 1.0561 2.0364 1.2665 3.8477 2.6185 3.0983 2.3218 1.4457 2.0708 1.7328 5.0745 8.8599 6.2237 1.9681 2.3518 1.3122 2.6835 1.4233 1.3540 1.6206 1.3066 1.7004 1.3675 1.4127 2.4914 1.4333 3.7602 3.7724 11.8990 6.4650 4.4826 9.1305 8.2380 14.3147 5.3694 5.4280 5.4401 5.6889 6.0470 6.1062 6.1149 6.1758 6.1904 6.3059 6.3450 6.2601 6.3012 6.3700 6.3776 6.4456 6.5153 6.5276 6.5517 7.7267</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
